N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide

C24H23Cl2N7O5S2 — CID 23881721

About N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide

N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 23881721) has the molecular formula C24H23Cl2N7O5S2 and a molecular weight of 624.53 g/mol. Its IUPAC name is N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 23881721
• Molecular Formula: C24H23Cl2N7O5S2
• Molecular Weight: 624.53 g/mol
• Exact Mass: 623.06
• IUPAC Name: N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2-c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
• InChI: InChI=1S/C24H23Cl2N7O5S2/c1-12-29-31-23(40-12)28-20(34)11-39-24-32-30-19(33(24)14-5-6-15(25)16(26)9-14)10-27-22(35)13-7-17(36-2)21(38-4)18(8-13)37-3/h5-9H,10-11H2,1-4H3,(H,27,35)(H,28,31,34)
• InChIKey: QECVTVUVJBNGKD-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 142.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.53
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide (CID 23881721) is N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide.

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

The canonical SMILES for N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2-c2ccc(Cl)c(Cl)c2)cc(OC)c1OC.

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

The InChIKey is QECVTVUVJBNGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N7O5S2/c1-12-29-31-23(40-12)28-20(34)11-39-24-32-30-19(33(24)14-5-6-15(25)16(26)9-14)10-27-22(35)13-7-17(36-2)21(38-4)18(8-13)37-3/h5-9H,10-11H2,1-4H3,(H,27,35)(H,28,31,34).

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

N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 624.53 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 23881721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).