N-[[4-(2,5-dimethoxyphenyl)-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

C26H29N7O7S2 — CID 44912590

About N-[[4-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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 44912590) has the molecular formula C26H29N7O7S2 and a molecular weight of 615.69 g/mol. Its IUPAC name is N-[[4-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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: 44912590
• Molecular Formula: C26H29N7O7S2
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.16
• IUPAC Name: N-[[4-(2,5-dimethoxyphenyl)-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: COc1ccc(OC)c(-n2c(CNC(=O)c3cc(OC)c(OC)c(OC)c3)nnc2SCC(=O)Nc2nnc(C)s2)c1
• InChI: InChI=1S/C26H29N7O7S2/c1-14-29-31-25(42-14)28-22(34)13-41-26-32-30-21(33(26)17-11-16(36-2)7-8-18(17)37-3)12-27-24(35)15-9-19(38-4)23(40-6)20(10-15)39-5/h7-11H,12-13H2,1-6H3,(H,27,35)(H,28,31,34)
• InChIKey: DTABGYZCSTZBPJ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 160.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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 44912590) is N-[[4-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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 COc1ccc(OC)c(-n2c(CNC(=O)c3cc(OC)c(OC)c(OC)c3)nnc2SCC(=O)Nc2nnc(C)s2)c1.

What is the InChIKey of N-[[4-(2,5-dimethoxyphenyl)-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 DTABGYZCSTZBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O7S2/c1-14-29-31-25(42-14)28-22(34)13-41-26-32-30-21(33(26)17-11-16(36-2)7-8-18(17)37-3)12-27-24(35)15-9-19(38-4)23(40-6)20(10-15)39-5/h7-11H,12-13H2,1-6H3,(H,27,35)(H,28,31,34).

What are the key properties of N-[[4-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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 615.69 g/mol, XLogP of 3.13, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2,5-dimethoxyphenyl)-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 44912590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).