N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide

C₃₀H₃₆ClN₇O₂S — CID 59458230

About N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide

N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide (PubChem CID 59458230) has the molecular formula C₃₀H₃₆ClN₇O₂S and a molecular weight of 594.19 g/mol. Its IUPAC name is N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
• PubChem CID: 59458230
• Molecular Formula: C₃₀H₃₆ClN₇O₂S
• Molecular Weight: 594.19 g/mol
• Exact Mass: 593.23
• IUPAC Name: N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
• SMILES: Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Nc2nc3ccccc3[nH]2)CC1
• InChI: InChI=1S/C30H36ClN7O2S/c1-19-16-26(31)33-21(3)27(19)28(39)32-12-8-20(2)37-13-9-23(10-14-37)38(17-22-11-15-41-18-22)30(40)36-29-34-24-6-4-5-7-25(24)35-29/h4-7,11,15-16,18,20,23H,8-10,12-14,17H2,1-3H3,(H,32,39)(H2,34,35,36,40)/t20-/m1/s1
• InChIKey: GYUUYMMPDFHCBI-HXUWFJFHSA-N
• XLogP: 6.00
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.19
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?

The IUPAC name of N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide (CID 59458230) is N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide.

What is the SMILES notation for N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?

The canonical SMILES for N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Nc2nc3ccccc3[nH]2)CC1.

What is the InChIKey of N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?

The InChIKey is GYUUYMMPDFHCBI-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H36ClN7O2S/c1-19-16-26(31)33-21(3)27(19)28(39)32-12-8-20(2)37-13-9-23(10-14-37)38(17-22-11-15-41-18-22)30(40)36-29-34-24-6-4-5-7-25(24)35-29/h4-7,11,15-16,18,20,23H,8-10,12-14,17H2,1-3H3,(H,32,39)(H2,34,35,36,40)/t20-/m1/s1.

What are the key properties of N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?

N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 594.19 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 59458230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59458230 — identifiers, structure, computed properties (public domain)

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