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

C26H33ClN4O2S — CID 59458202

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

6-chloro-2,4-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 59458202) has the molecular formula C26H33ClN4O2S and a molecular weight of 501.10 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2,4-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
• PubChem CID: 59458202
• Molecular Formula: C26H33ClN4O2S
• Molecular Weight: 501.10 g/mol
• Exact Mass: 500.20
• IUPAC Name: 6-chloro-2,4-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
• SMILES: Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=S)OC[C@H]2c2ccccc2)CC1
• InChI: InChI=1S/C26H33ClN4O2S/c1-17-15-23(27)29-19(3)24(17)25(32)28-12-9-18(2)30-13-10-21(11-14-30)31-22(16-33-26(31)34)20-7-5-4-6-8-20/h4-8,15,18,21-22H,9-14,16H2,1-3H3,(H,28,32)/t18?,22-/m0/s1
• InChIKey: ZUJQWAYCXNWPQL-YSYXNDDBSA-N
• XLogP: 4.68
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.10
LogP ≤ 5	4.68
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-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-2,4-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 59458202) is 6-chloro-2,4-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide.

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

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

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

The InChIKey is ZUJQWAYCXNWPQL-YSYXNDDBSA-N. The full InChI is InChI=1S/C26H33ClN4O2S/c1-17-15-23(27)29-19(3)24(17)25(32)28-12-9-18(2)30-13-10-21(11-14-30)31-22(16-33-26(31)34)20-7-5-4-6-8-20/h4-8,15,18,21-22H,9-14,16H2,1-3H3,(H,28,32)/t18?,22-/m0/s1.

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

6-chloro-2,4-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 501.10 g/mol, XLogP of 4.68, 7 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-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 59458202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).