(3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide

C29H29N5O3S — CID 69397042

About (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide

(3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide (PubChem CID 69397042) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide
• PubChem CID: 69397042
• Molecular Formula: C29H29N5O3S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.20
• IUPAC Name: (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide
• SMILES: N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4ccccc34)C2)cc1
• InChI: InChI=1S/C29H29N5O3S/c30-17-22-10-12-23(13-11-22)19-33-21-31-18-26(33)14-15-32-29(35)25-7-4-16-34(20-25)38(36,37)28-9-3-6-24-5-1-2-8-27(24)28/h1-3,5-6,8-13,18,21,25H,4,7,14-16,19-20H2,(H,32,35)/t25-/m0/s1
• InChIKey: RLWCLKJDFVGNFO-VWLOTQADSA-N
• XLogP: 3.72
• TPSA: 108.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide?

The IUPAC name of (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide (CID 69397042) is (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide is N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4ccccc34)C2)cc1.

What is the InChIKey of (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide?

The InChIKey is RLWCLKJDFVGNFO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29N5O3S/c30-17-22-10-12-23(13-11-22)19-33-21-31-18-26(33)14-15-32-29(35)25-7-4-16-34(20-25)38(36,37)28-9-3-6-24-5-1-2-8-27(24)28/h1-3,5-6,8-13,18,21,25H,4,7,14-16,19-20H2,(H,32,35)/t25-/m0/s1.

What are the key properties of (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide?

(3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 69397042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).