N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide

C21H26N6O4S2 — CID 40932595

About N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide

N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide (PubChem CID 40932595) has the molecular formula C21H26N6O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
• PubChem CID: 40932595
• Molecular Formula: C21H26N6O4S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.15
• IUPAC Name: N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)N[C@H](CO)c2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1
• InChI: InChI=1S/C21H26N6O4S2/c1-11-12(2)32-20(22-11)24-18(29)13(3)33-21-26-25-17(27(21)4)16(10-28)23-19(30)14-6-8-15(31-5)9-7-14/h6-9,13,16,28H,10H2,1-5H3,(H,23,30)(H,22,24,29)/t13-,16-/m1/s1
• InChIKey: MCTLBVIDMDORQZ-CZUORRHYSA-N
• XLogP: 2.48
• TPSA: 131.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?

The IUPAC name of N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide (CID 40932595) is N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide.

What is the SMILES notation for N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?

The canonical SMILES for N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H](CO)c2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1.

What is the InChIKey of N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?

The InChIKey is MCTLBVIDMDORQZ-CZUORRHYSA-N. The full InChI is InChI=1S/C21H26N6O4S2/c1-11-12(2)32-20(22-11)24-18(29)13(3)33-21-26-25-17(27(21)4)16(10-28)23-19(30)14-6-8-15(31-5)9-7-14/h6-9,13,16,28H,10H2,1-5H3,(H,23,30)(H,22,24,29)/t13-,16-/m1/s1.

What are the key properties of N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?

N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide has a molecular weight of 490.61 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide is sourced from PubChem (CID 40932595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).