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

C21H26N6O2S2 — CID 126332979

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

3-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126332979) has the molecular formula C21H26N6O2S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 126332979
• Molecular Formula: C21H26N6O2S2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.16
• IUPAC Name: 3-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)C(C)C)c1
• InChI: InChI=1S/C21H26N6O2S2/c1-12(2)17(24-19(29)15-8-6-7-13(3)9-15)18-25-26-21(27(18)5)31-11-16(28)23-20-22-14(4)10-30-20/h6-10,12,17H,11H2,1-5H3,(H,24,29)(H,22,23,28)/t17-/m1/s1
• InChIKey: FCSOFZNHMJVHKE-QGZVFWFLSA-N
• XLogP: 3.75
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 3-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126332979) is 3-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

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

The canonical SMILES for 3-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)C(C)C)c1.

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

The InChIKey is FCSOFZNHMJVHKE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N6O2S2/c1-12(2)17(24-19(29)15-8-6-7-13(3)9-15)18-25-26-21(27(18)5)31-11-16(28)23-20-22-14(4)10-30-20/h6-10,12,17H,11H2,1-5H3,(H,24,29)(H,22,23,28)/t17-/m1/s1.

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

3-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 458.61 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126332979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).