N-[(1S)-1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C23H28N6O2S2 — CID 95731023

About N-[(1S)-1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

N-[(1S)-1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 95731023) has the molecular formula C23H28N6O2S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 95731023
• Molecular Formula: C23H28N6O2S2
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.17
• IUPAC Name: N-[(1S)-1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C
• InChI: InChI=1S/C23H28N6O2S2/c1-6-12-29-20(19(14(2)3)26-21(31)17-10-8-7-9-11-17)27-28-23(29)32-13-18(30)25-22-24-15(4)16(5)33-22/h6-11,14,19H,1,12-13H2,2-5H3,(H,26,31)(H,24,25,30)/t19-/m0/s1
• InChIKey: AUXPCMTXKRSKII-IBGZPJMESA-N
• XLogP: 4.40
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of N-[(1S)-1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 95731023) is N-[(1S)-1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

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

The canonical SMILES for N-[(1S)-1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C.

What is the InChIKey of N-[(1S)-1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The InChIKey is AUXPCMTXKRSKII-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N6O2S2/c1-6-12-29-20(19(14(2)3)26-21(31)17-10-8-7-9-11-17)27-28-23(29)32-13-18(30)25-22-24-15(4)16(5)33-22/h6-11,14,19H,1,12-13H2,2-5H3,(H,26,31)(H,24,25,30)/t19-/m0/s1.

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

N-[(1S)-1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 484.65 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 95731023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).