(3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide

C26H30N6O — CID 18665730

About (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide

(3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide (PubChem CID 18665730) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
• PubChem CID: 18665730
• Molecular Formula: C26H30N6O
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.25
• IUPAC Name: (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
• SMILES: N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CCCN(CCc3ccccn3)C2)cc1
• InChI: InChI=1S/C26H30N6O/c27-16-21-6-8-22(9-7-21)18-32-20-28-17-25(32)10-13-30-26(33)23-4-3-14-31(19-23)15-11-24-5-1-2-12-29-24/h1-2,5-9,12,17,20,23H,3-4,10-11,13-15,18-19H2,(H,30,33)/t23-/m0/s1
• InChIKey: ZJRAOKOGCFGYFM-QHCPKHFHSA-N
• XLogP: 2.81
• TPSA: 86.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	2.81
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-(2-pyridin-2-ylethyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide (CID 18665730) is (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide is N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CCCN(CCc3ccccn3)C2)cc1.

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

The InChIKey is ZJRAOKOGCFGYFM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N6O/c27-16-21-6-8-22(9-7-21)18-32-20-28-17-25(32)10-13-30-26(33)23-4-3-14-31(19-23)15-11-24-5-1-2-12-29-24/h1-2,5-9,12,17,20,23H,3-4,10-11,13-15,18-19H2,(H,30,33)/t23-/m0/s1.

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

(3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 2.81, 9 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-(2-pyridin-2-ylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 18665730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).