6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide

C31H37ClN6OS — CID 59458067

About 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 59458067) has the molecular formula C31H37ClN6OS and a molecular weight of 577.20 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
• PubChem CID: 59458067
• Molecular Formula: C31H37ClN6OS
• Molecular Weight: 577.20 g/mol
• Exact Mass: 576.24
• IUPAC Name: 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
• SMILES: Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=S)N(c3ccccn3)C[C@H]2c2ccccc2)CC1
• InChI: InChI=1S/C31H37ClN6OS/c1-21-19-27(32)35-23(3)29(21)30(39)34-16-12-22(2)36-17-13-25(14-18-36)38-26(24-9-5-4-6-10-24)20-37(31(38)40)28-11-7-8-15-33-28/h4-11,15,19,22,25-26H,12-14,16-18,20H2,1-3H3,(H,34,39)/t22?,26-/m0/s1
• InChIKey: FYPJBFFZDJZMAT-XGCAABAXSA-N
• XLogP: 5.57
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.20
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 59458067) is 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=S)N(c3ccccn3)C[C@H]2c2ccccc2)CC1.

What is the InChIKey of 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The InChIKey is FYPJBFFZDJZMAT-XGCAABAXSA-N. The full InChI is InChI=1S/C31H37ClN6OS/c1-21-19-27(32)35-23(3)29(21)30(39)34-16-12-22(2)36-17-13-25(14-18-36)38-26(24-9-5-4-6-10-24)20-37(31(38)40)28-11-7-8-15-33-28/h4-11,15,19,22,25-26H,12-14,16-18,20H2,1-3H3,(H,34,39)/t22?,26-/m0/s1.

What are the key properties of 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?

6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 577.20 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 59458067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).