N-[(6-chloro-3-pyridinyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide

C18H23ClN4O4S — CID 78851154

About N-[(6-chloro-3-pyridinyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide

N-[(6-chloro-3-pyridinyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide (PubChem CID 78851154) has the molecular formula C18H23ClN4O4S and a molecular weight of 426.93 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-chloro-3-pyridinyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide
• PubChem CID: 78851154
• Molecular Formula: C18H23ClN4O4S
• Molecular Weight: 426.93 g/mol
• Exact Mass: 426.11
• IUPAC Name: N-[(6-chloro-3-pyridinyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide
• SMILES: Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)N(C)Cc2ccc(Cl)nc2)C1
• InChI: InChI=1S/C18H23ClN4O4S/c1-12-17(13(2)27-21-12)28(25,26)23-8-4-5-15(11-23)18(24)22(3)10-14-6-7-16(19)20-9-14/h6-7,9,15H,4-5,8,10-11H2,1-3H3
• InChIKey: VNOVGUANKRUHJD-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 96.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.93
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
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 N-[(6-chloro-3-pyridinyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide?

The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide (CID 78851154) is N-[(6-chloro-3-pyridinyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide.

What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide?

The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide is Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)N(C)Cc2ccc(Cl)nc2)C1.

What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide?

The InChIKey is VNOVGUANKRUHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O4S/c1-12-17(13(2)27-21-12)28(25,26)23-8-4-5-15(11-23)18(24)22(3)10-14-6-7-16(19)20-9-14/h6-7,9,15H,4-5,8,10-11H2,1-3H3.

What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide?

N-[(6-chloro-3-pyridinyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-3-pyridinyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 78851154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).