N-(5-chloro-2-pyridinyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide

C21H23ClN4O3S — CID 55940452

About N-(5-chloro-2-pyridinyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide

N-(5-chloro-2-pyridinyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide (PubChem CID 55940452) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide
• PubChem CID: 55940452
• Molecular Formula: C21H23ClN4O3S
• Molecular Weight: 446.96 g/mol
• Exact Mass: 446.12
• IUPAC Name: N-(5-chloro-2-pyridinyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cn1)C1CCCN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)C1
• InChI: InChI=1S/C21H23ClN4O3S/c22-15-7-8-18(23-12-15)24-19(27)14-4-1-9-25(13-14)20(28)16-5-2-10-26(16)21(29)17-6-3-11-30-17/h3,6-8,11-12,14,16H,1-2,4-5,9-10,13H2,(H,23,24,27)/t14?,16-/m0/s1
• InChIKey: RSYZMELLVROUQJ-WMCAAGNKSA-N
• XLogP: 3.28
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.96
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide?

The IUPAC name of N-(5-chloro-2-pyridinyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide (CID 55940452) is N-(5-chloro-2-pyridinyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide is O=C(Nc1ccc(Cl)cn1)C1CCCN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)C1.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide?

The InChIKey is RSYZMELLVROUQJ-WMCAAGNKSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c22-15-7-8-18(23-12-15)24-19(27)14-4-1-9-25(13-14)20(28)16-5-2-10-26(16)21(29)17-6-3-11-30-17/h3,6-8,11-12,14,16H,1-2,4-5,9-10,13H2,(H,23,24,27)/t14?,16-/m0/s1.

What are the key properties of N-(5-chloro-2-pyridinyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide?

N-(5-chloro-2-pyridinyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide has a molecular weight of 446.96 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 55940452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).