N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-imidazol-1-yl-6-(phenethylamino)pyridin-2-yl]amino]-3-methylsulfanyl-propanamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-imidazol-1-yl-6-(phenethylamino)pyridin-2-yl]amino]-3-methylsulfanyl-propanamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-imidazol-1-yl-6-(phenethylamino)-2-pyridyl]amino]-3-methylsulfanyl-propanamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(1-imidazolyl)-6-(phenethylamino)-2-pyridinyl]amino]-3-(methylthio)propanamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-imidazol-1-yl-6-(phenethylamino)pyridin-2-yl]amino]-3-methylsulfanylpropanamide Traditional Name: 2-[[4-imidazol-1-yl-6-(phenethylamino)-2-pyridyl]amino]-3-(methylthio)-N-piperonyl-propionamide Formula: C28H30N6O3S MolecularWeight: 530.6412

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Descriptors Computed from Structure

Canonical SMILES:

CSCC(C(=O)NCC1=CC2=C(C=C1)OCO2)NC3=CC(=CC(=N3)NCCC4=CC=CC=C4)N5C=CN=C5

Isomeric SMILES

CSCC(C(=O)NCC1=CC2=C(C=C1)OCO2)NC3=CC(=CC(=N3)NCCC4=CC=CC=C4)N5C=CN=C5

InChI

InChI=1S/C28H30N6O3S/c1-38-17-23(28(35)31-16-21-7-8-24-25(13-21)37-19-36-24)32-27-15-22(34-12-11-29-18-34)14-26(33-27)30-10-9-20-5-3-2-4-6-20/h2-8,11-15,18,23H,9-10,16-17,19H2,1H3,(H,31,35)(H2,30,32,33)