3-[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid

C30H36ClN5O4S — CID 73201242

About 3-[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid

3-[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid (PubChem CID 73201242) has the molecular formula C30H36ClN5O4S and a molecular weight of 598.17 g/mol. Its IUPAC name is 3-[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid
• PubChem CID: 73201242
• Molecular Formula: C30H36ClN5O4S
• Molecular Weight: 598.17 g/mol
• Exact Mass: 597.22
• IUPAC Name: 3-[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid
• SMILES: Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)Nc2cccc(C(=O)O)c2)CC1
• InChI: InChI=1S/C30H36ClN5O4S/c1-19-15-26(31)33-21(3)27(19)28(37)32-11-7-20(2)35-12-8-25(9-13-35)36(17-22-10-14-41-18-22)30(40)34-24-6-4-5-23(16-24)29(38)39/h4-6,10,14-16,18,20,25H,7-9,11-13,17H2,1-3H3,(H,32,37)(H,34,40)(H,38,39)
• InChIKey: OMLCWNWVBIRMBL-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.17
LogP ≤ 5	5.82
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 3-[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid?

The IUPAC name of 3-[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid (CID 73201242) is 3-[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid.

What is the SMILES notation for 3-[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid?

The canonical SMILES for 3-[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid is Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)Nc2cccc(C(=O)O)c2)CC1.

What is the InChIKey of 3-[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid?

The InChIKey is OMLCWNWVBIRMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O4S/c1-19-15-26(31)33-21(3)27(19)28(37)32-11-7-20(2)35-12-8-25(9-13-35)36(17-22-10-14-41-18-22)30(40)34-24-6-4-5-23(16-24)29(38)39/h4-6,10,14-16,18,20,25H,7-9,11-13,17H2,1-3H3,(H,32,37)(H,34,40)(H,38,39).

What are the key properties of 3-[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid?

3-[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid has a molecular weight of 598.17 g/mol, XLogP of 5.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 73201242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).