3-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]-N-(3-cyanothiophen-2-yl)propanamide

Systemtic Name: 3-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]-N-(3-cyanothiophen-2-yl)propanamide Openeye Name: 3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-N-(3-cyano-2-thienyl)propanamide CAS Name: 3-[4-[1-azepanyl(oxo)methyl]-1-piperidin-1-iumyl]-N-(3-cyano-2-thiophenyl)propanamide IUPAC Name: 3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-N-(3-cyanothiophen-2-yl)propanamide Traditional Name: 3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-N-(3-cyano-2-thienyl)propionamide Formula: C20H29N4O2S+ MolecularWeight: 389.53486

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C2CC[NH+](CC2)CCC(=O)NC3=C(C=CS3)C#N

Isomeric SMILES

C1CCCN(CC1)C(=O)C2CC[NH+](CC2)CCC(=O)NC3=C(C=CS3)C#N

InChI

InChI=1S/C20H28N4O2S/c21-15-17-8-14-27-19(17)22-18(25)7-13-23-11-5-16(6-12-23)20(26)24-9-3-1-2-4-10-24/h8,14,16H,1-7,9-13H2,(H,22,25)/p+1