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

C19H22N6O2S2 — CID 126139160

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

4-methyl-N-[(1R)-1-[4-methyl-5-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126139160) has the molecular formula C19H22N6O2S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-1-[4-methyl-5-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(1R)-1-[4-methyl-5-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126139160
• Molecular Formula: C19H22N6O2S2
• Molecular Weight: 430.56 g/mol
• Exact Mass: 430.12
• IUPAC Name: 4-methyl-N-[(1R)-1-[4-methyl-5-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ncc(C)s3)n2C)cc1
• InChI: InChI=1S/C19H22N6O2S2/c1-11-5-7-14(8-6-11)17(27)21-13(3)16-23-24-19(25(16)4)28-10-15(26)22-18-20-9-12(2)29-18/h5-9,13H,10H2,1-4H3,(H,21,27)(H,20,22,26)/t13-/m1/s1
• InChIKey: LZFRKNIDJFUZBC-CYBMUJFWSA-N
• XLogP: 3.11
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.56
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[(1R)-1-[4-methyl-5-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126139160) is 4-methyl-N-[(1R)-1-[4-methyl-5-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 4-methyl-N-[(1R)-1-[4-methyl-5-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ncc(C)s3)n2C)cc1.

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

The InChIKey is LZFRKNIDJFUZBC-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N6O2S2/c1-11-5-7-14(8-6-11)17(27)21-13(3)16-23-24-19(25(16)4)28-10-15(26)22-18-20-9-12(2)29-18/h5-9,13H,10H2,1-4H3,(H,21,27)(H,20,22,26)/t13-/m1/s1.

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

4-methyl-N-[(1R)-1-[4-methyl-5-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 430.56 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(1R)-1-[4-methyl-5-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126139160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).