methyl 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate

C31H44ClN5O4S — CID 25025485

About methyl 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate

methyl 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate (PubChem CID 25025485) has the molecular formula C31H44ClN5O4S and a molecular weight of 618.24 g/mol. Its IUPAC name is methyl 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate
• PubChem CID: 25025485
• Molecular Formula: C31H44ClN5O4S
• Molecular Weight: 618.24 g/mol
• Exact Mass: 617.28
• IUPAC Name: methyl 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate
• SMILES: COC(=O)CCCCNC(=O)N(Cc1ccsc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc(Cl)nc3C)CC2)CC1
• InChI: InChI=1S/C31H44ClN5O4S/c1-22-19-26(32)34-23(2)28(22)29(39)35-16-11-31(3,12-17-35)36-14-8-25(9-15-36)37(20-24-10-18-42-21-24)30(40)33-13-6-5-7-27(38)41-4/h10,18-19,21,25H,5-9,11-17,20H2,1-4H3,(H,33,40)
• InChIKey: FUQJDYUCRKYJJS-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.24
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate?

The IUPAC name of methyl 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate (CID 25025485) is methyl 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate.

What is the SMILES notation for methyl 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate?

The canonical SMILES for methyl 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate is COC(=O)CCCCNC(=O)N(Cc1ccsc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc(Cl)nc3C)CC2)CC1.

What is the InChIKey of methyl 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate?

The InChIKey is FUQJDYUCRKYJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN5O4S/c1-22-19-26(32)34-23(2)28(22)29(39)35-16-11-31(3,12-17-35)36-14-8-25(9-15-36)37(20-24-10-18-42-21-24)30(40)33-13-6-5-7-27(38)41-4/h10,18-19,21,25H,5-9,11-17,20H2,1-4H3,(H,33,40).

What are the key properties of methyl 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate?

methyl 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate has a molecular weight of 618.24 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate is sourced from PubChem (CID 25025485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).