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-fluorobenzamide

C23H22FN7O4S2 — CID 16815430

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-fluorobenzamide

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-fluorobenzamide (PubChem CID 16815430) has the molecular formula C23H22FN7O4S2 and a molecular weight of 543.61 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-fluorobenzamide.

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-fluorobenzamide
• PubChem CID: 16815430
• Molecular Formula: C23H22FN7O4S2
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.12
• 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-fluorobenzamide
• SMILES: COc1ccc(OC)c(-n2c(CNC(=O)c3cccc(F)c3)nnc2SCC(=O)Nc2nnc(C)s2)c1
• InChI: InChI=1S/C23H22FN7O4S2/c1-13-27-29-22(37-13)26-20(32)12-36-23-30-28-19(11-25-21(33)14-5-4-6-15(24)9-14)31(23)17-10-16(34-2)7-8-18(17)35-3/h4-10H,11-12H2,1-3H3,(H,25,33)(H,26,29,32)
• InChIKey: PODYZAPGLLKJRM-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 133.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-fluorobenzamide?

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-fluorobenzamide (CID 16815430) 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-fluorobenzamide.

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-fluorobenzamide?

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-fluorobenzamide is COc1ccc(OC)c(-n2c(CNC(=O)c3cccc(F)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-fluorobenzamide?

The InChIKey is PODYZAPGLLKJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O4S2/c1-13-27-29-22(37-13)26-20(32)12-36-23-30-28-19(11-25-21(33)14-5-4-6-15(24)9-14)31(23)17-10-16(34-2)7-8-18(17)35-3/h4-10H,11-12H2,1-3H3,(H,25,33)(H,26,29,32).

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-fluorobenzamide?

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-fluorobenzamide has a molecular weight of 543.61 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-fluorobenzamide is sourced from PubChem (CID 16815430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).