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

C29H32N6O2S2 — CID 126352234

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

3-methyl-N-[(1S)-2-methyl-1-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126352234) has the molecular formula C29H32N6O2S2 and a molecular weight of 560.75 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2-methyl-1-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(1S)-2-methyl-1-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 126352234
• Molecular Formula: C29H32N6O2S2
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.20
• IUPAC Name: 3-methyl-N-[(1S)-2-methyl-1-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C
• InChI: InChI=1S/C29H32N6O2S2/c1-6-15-35-26(24(18(2)3)31-27(37)22-14-10-11-19(4)16-22)33-34-29(35)38-17-23(36)30-28-32-25(20(5)39-28)21-12-8-7-9-13-21/h6-14,16,18,24H,1,15,17H2,2-5H3,(H,31,37)(H,30,32,36)/t24-/m0/s1
• InChIKey: KBPNJIFZUWVOML-DEOSSOPVSA-N
• XLogP: 6.06
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	6.06
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 3-methyl-N-[(1S)-2-methyl-1-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 3-methyl-N-[(1S)-2-methyl-1-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126352234) is 3-methyl-N-[(1S)-2-methyl-1-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

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

The canonical SMILES for 3-methyl-N-[(1S)-2-methyl-1-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C.

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

The InChIKey is KBPNJIFZUWVOML-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32N6O2S2/c1-6-15-35-26(24(18(2)3)31-27(37)22-14-10-11-19(4)16-22)33-34-29(35)38-17-23(36)30-28-32-25(20(5)39-28)21-12-8-7-9-13-21/h6-14,16,18,24H,1,15,17H2,2-5H3,(H,31,37)(H,30,32,36)/t24-/m0/s1.

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

3-methyl-N-[(1S)-2-methyl-1-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 560.75 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(1S)-2-methyl-1-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126352234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).