N-[[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C23H21ClN6O3S2 — CID 126362069

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

N-[[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 126362069) has the molecular formula C23H21ClN6O3S2 and a molecular weight of 529.05 g/mol. Its IUPAC name is N-[[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
• PubChem CID: 126362069
• Molecular Formula: C23H21ClN6O3S2
• Molecular Weight: 529.05 g/mol
• Exact Mass: 528.08
• IUPAC Name: N-[[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)n2C)cc1
• InChI: InChI=1S/C23H21ClN6O3S2/c1-30-19(11-25-21(32)15-5-9-17(33-2)10-6-15)28-29-23(30)35-13-20(31)27-22-26-18(12-34-22)14-3-7-16(24)8-4-14/h3-10,12H,11,13H2,1-2H3,(H,25,32)(H,26,27,31)
• InChIKey: NYJTWOQPWRTIQW-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.05
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 126362069) is N-[[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

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

The canonical SMILES for N-[[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)n2C)cc1.

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

The InChIKey is NYJTWOQPWRTIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3S2/c1-30-19(11-25-21(32)15-5-9-17(33-2)10-6-15)28-29-23(30)35-13-20(31)27-22-26-18(12-34-22)14-3-7-16(24)8-4-14/h3-10,12H,11,13H2,1-2H3,(H,25,32)(H,26,27,31).

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

N-[[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 529.05 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 126362069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).