6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C29H41ClN4O3S — CID 62706106

About 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 62706106) has the molecular formula C29H41ClN4O3S and a molecular weight of 561.19 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
• PubChem CID: 62706106
• Molecular Formula: C29H41ClN4O3S
• Molecular Weight: 561.19 g/mol
• Exact Mass: 560.26
• IUPAC Name: 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
• SMILES: Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC2CCOCC2)CC1
• InChI: InChI=1S/C29H41ClN4O3S/c1-20-16-26(30)32-22(3)28(20)29(36)31-10-4-21(2)33-11-5-25(6-12-33)34(18-24-9-15-38-19-24)27(35)17-23-7-13-37-14-8-23/h9,15-16,19,21,23,25H,4-8,10-14,17-18H2,1-3H3,(H,31,36)/t21-/m1/s1
• InChIKey: BWBKZHLNVLQLSF-OAQYLSRUSA-N
• XLogP: 5.23
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.19
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
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 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 62706106) is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC2CCOCC2)CC1.

What is the InChIKey of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The InChIKey is BWBKZHLNVLQLSF-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H41ClN4O3S/c1-20-16-26(30)32-22(3)28(20)29(36)31-10-4-21(2)33-11-5-25(6-12-33)34(18-24-9-15-38-19-24)27(35)17-23-7-13-37-14-8-23/h9,15-16,19,21,23,25H,4-8,10-14,17-18H2,1-3H3,(H,31,36)/t21-/m1/s1.

What are the key properties of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 561.19 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 62706106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).