N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]benzamide

C26H29N5O2S — CID 2966835

About N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]benzamide

N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 2966835) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]benzamide
• PubChem CID: 2966835
• Molecular Formula: C26H29N5O2S
• Molecular Weight: 475.62 g/mol
• Exact Mass: 475.20
• IUPAC Name: N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]benzamide
• SMILES: C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C26H29N5O2S/c1-2-17-31-24(29-30-26(31)34-18-23(32)27-21-11-7-4-8-12-21)19-13-15-22(16-14-19)28-25(33)20-9-5-3-6-10-20/h2-3,5-6,9-10,13-16,21H,1,4,7-8,11-12,17-18H2,(H,27,32)(H,28,33)
• InChIKey: SNXHHILMEBDLGR-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.62
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]benzamide?

The IUPAC name of N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]benzamide (CID 2966835) is N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]benzamide.

What is the SMILES notation for N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]benzamide?

The canonical SMILES for N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]benzamide is C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(NC(=O)c2ccccc2)cc1.

What is the InChIKey of N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]benzamide?

The InChIKey is SNXHHILMEBDLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-2-17-31-24(29-30-26(31)34-18-23(32)27-21-11-7-4-8-12-21)19-13-15-22(16-14-19)28-25(33)20-9-5-3-6-10-20/h2-3,5-6,9-10,13-16,21H,1,4,7-8,11-12,17-18H2,(H,27,32)(H,28,33).

What are the key properties of N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]benzamide?

N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 475.62 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 2966835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).