N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-methoxy-4-(tetrazol-1-yl)phenyl]pyridine-2-carboxamide

C27H23N7O3S — CID 1466075

About N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-methoxy-4-(tetrazol-1-yl)phenyl]pyridine-2-carboxamide

N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-methoxy-4-(tetrazol-1-yl)phenyl]pyridine-2-carboxamide (PubChem CID 1466075) has the molecular formula C27H23N7O3S and a molecular weight of 525.59 g/mol. Its IUPAC name is N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-methoxy-4-(tetrazol-1-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-methoxy-4-(tetrazol-1-yl)phenyl]pyridine-2-carboxamide
• PubChem CID: 1466075
• Molecular Formula: C27H23N7O3S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.16
• IUPAC Name: N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-methoxy-4-(tetrazol-1-yl)phenyl]pyridine-2-carboxamide
• SMILES: COc1cc(N(C(=O)c2ccccn2)[C@@H](C(=O)NCc2ccccc2)c2cccs2)ccc1-n1cnnn1
• InChI: InChI=1S/C27H23N7O3S/c1-37-23-16-20(12-13-22(23)33-18-30-31-32-33)34(27(36)21-10-5-6-14-28-21)25(24-11-7-15-38-24)26(35)29-17-19-8-3-2-4-9-19/h2-16,18,25H,17H2,1H3,(H,29,35)/t25-/m1/s1
• InChIKey: BZWBTFURBAIJOK-RUZDIDTESA-N
• XLogP: 3.83
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-methoxy-4-(tetrazol-1-yl)phenyl]pyridine-2-carboxamide?

The IUPAC name of N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-methoxy-4-(tetrazol-1-yl)phenyl]pyridine-2-carboxamide (CID 1466075) is N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-methoxy-4-(tetrazol-1-yl)phenyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-methoxy-4-(tetrazol-1-yl)phenyl]pyridine-2-carboxamide?

The canonical SMILES for N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-methoxy-4-(tetrazol-1-yl)phenyl]pyridine-2-carboxamide is COc1cc(N(C(=O)c2ccccn2)[C@@H](C(=O)NCc2ccccc2)c2cccs2)ccc1-n1cnnn1.

What is the InChIKey of N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-methoxy-4-(tetrazol-1-yl)phenyl]pyridine-2-carboxamide?

The InChIKey is BZWBTFURBAIJOK-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23N7O3S/c1-37-23-16-20(12-13-22(23)33-18-30-31-32-33)34(27(36)21-10-5-6-14-28-21)25(24-11-7-15-38-24)26(35)29-17-19-8-3-2-4-9-19/h2-16,18,25H,17H2,1H3,(H,29,35)/t25-/m1/s1.

What are the key properties of N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-methoxy-4-(tetrazol-1-yl)phenyl]pyridine-2-carboxamide?

N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-methoxy-4-(tetrazol-1-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 525.59 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-methoxy-4-(tetrazol-1-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 1466075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).