4-chloro-N-[(1R)-1-[5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C23H30ClN5O2S — CID 126365464

About 4-chloro-N-[(1R)-1-[5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-chloro-N-[(1R)-1-[5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126365464) has the molecular formula C23H30ClN5O2S and a molecular weight of 476.05 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-[5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1R)-1-[5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126365464
• Molecular Formula: C23H30ClN5O2S
• Molecular Weight: 476.05 g/mol
• Exact Mass: 475.18
• IUPAC Name: 4-chloro-N-[(1R)-1-[5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H30ClN5O2S/c1-4-13-29-21(16(3)25-22(31)17-9-11-18(24)12-10-17)27-28-23(29)32-14-20(30)26-19-8-6-5-7-15(19)2/h4,9-12,15-16,19H,1,5-8,13-14H2,2-3H3,(H,25,31)(H,26,30)/t15-,16+,19+/m0/s1
• InChIKey: PRFZLITZLCGCJM-FRQCXROJSA-N
• XLogP: 4.40
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.05
LogP ≤ 5	4.40
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 4-chloro-N-[(1R)-1-[5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 4-chloro-N-[(1R)-1-[5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126365464) is 4-chloro-N-[(1R)-1-[5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 4-chloro-N-[(1R)-1-[5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 4-chloro-N-[(1R)-1-[5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[(1R)-1-[5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is PRFZLITZLCGCJM-FRQCXROJSA-N. The full InChI is InChI=1S/C23H30ClN5O2S/c1-4-13-29-21(16(3)25-22(31)17-9-11-18(24)12-10-17)27-28-23(29)32-14-20(30)26-19-8-6-5-7-15(19)2/h4,9-12,15-16,19H,1,5-8,13-14H2,2-3H3,(H,25,31)(H,26,30)/t15-,16+,19+/m0/s1.

What are the key properties of 4-chloro-N-[(1R)-1-[5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

4-chloro-N-[(1R)-1-[5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 476.05 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1R)-1-[5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126365464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).