3-methyl-N-[(1S)-1-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C20H22N6O2S2 — CID 126349687

About 3-methyl-N-[(1S)-1-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

3-methyl-N-[(1S)-1-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126349687) has the molecular formula C20H22N6O2S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-1-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(1S)-1-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126349687
• Molecular Formula: C20H22N6O2S2
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.12
• IUPAC Name: 3-methyl-N-[(1S)-1-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1cccc(C)c1
• InChI: InChI=1S/C20H22N6O2S2/c1-4-9-26-17(14(3)22-18(28)15-7-5-6-13(2)11-15)24-25-20(26)30-12-16(27)23-19-21-8-10-29-19/h4-8,10-11,14H,1,9,12H2,2-3H3,(H,22,28)(H,21,23,27)/t14-/m0/s1
• InChIKey: FVGKLEKAIVDBFI-AWEZNQCLSA-N
• XLogP: 3.45
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	3.45
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)-1-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 3-methyl-N-[(1S)-1-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126349687) is 3-methyl-N-[(1S)-1-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 3-methyl-N-[(1S)-1-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1cccc(C)c1.

What is the InChIKey of 3-methyl-N-[(1S)-1-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is FVGKLEKAIVDBFI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N6O2S2/c1-4-9-26-17(14(3)22-18(28)15-7-5-6-13(2)11-15)24-25-20(26)30-12-16(27)23-19-21-8-10-29-19/h4-8,10-11,14H,1,9,12H2,2-3H3,(H,22,28)(H,21,23,27)/t14-/m0/s1.

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

3-methyl-N-[(1S)-1-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 442.57 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(1S)-1-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126349687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).