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

C25H27N7O5S2 — CID 23847963

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

N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide (PubChem CID 23847963) has the molecular formula C25H27N7O5S2 and a molecular weight of 569.67 g/mol. Its IUPAC name is N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
• PubChem CID: 23847963
• Molecular Formula: C25H27N7O5S2
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.15
• IUPAC Name: N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
• SMILES: CCOc1ccc(-n2c(CNC(=O)c3cc(OC)cc(OC)c3)nnc2SCC(=O)Nc2nnc(C)s2)cc1
• InChI: InChI=1S/C25H27N7O5S2/c1-5-37-18-8-6-17(7-9-18)32-21(13-26-23(34)16-10-19(35-3)12-20(11-16)36-4)29-31-25(32)38-14-22(33)27-24-30-28-15(2)39-24/h6-12H,5,13-14H2,1-4H3,(H,26,34)(H,27,30,33)
• InChIKey: VGRIGHJEFBEBOR-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 142.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide (CID 23847963) is N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide.

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

The canonical SMILES for N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide is CCOc1ccc(-n2c(CNC(=O)c3cc(OC)cc(OC)c3)nnc2SCC(=O)Nc2nnc(C)s2)cc1.

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

The InChIKey is VGRIGHJEFBEBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O5S2/c1-5-37-18-8-6-17(7-9-18)32-21(13-26-23(34)16-10-19(35-3)12-20(11-16)36-4)29-31-25(32)38-14-22(33)27-24-30-28-15(2)39-24/h6-12H,5,13-14H2,1-4H3,(H,26,34)(H,27,30,33).

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

N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide has a molecular weight of 569.67 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 23847963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).