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

C21H17ClFN7O2S2 — CID 16813851

About N-[[4-(3-chlorophenyl)-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-(3-chlorophenyl)-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 16813851) has the molecular formula C21H17ClFN7O2S2 and a molecular weight of 518.00 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-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-(3-chlorophenyl)-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: 16813851
• Molecular Formula: C21H17ClFN7O2S2
• Molecular Weight: 518.00 g/mol
• Exact Mass: 517.06
• IUPAC Name: N-[[4-(3-chlorophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
• SMILES: Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2-c2cccc(Cl)c2)s1
• InChI: InChI=1S/C21H17ClFN7O2S2/c1-12-26-28-20(34-12)25-18(31)11-33-21-29-27-17(30(21)16-7-3-5-14(22)9-16)10-24-19(32)13-4-2-6-15(23)8-13/h2-9H,10-11H2,1H3,(H,24,32)(H,25,28,31)
• InChIKey: NBWXHSGEQFLDLC-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.00
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-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-(3-chlorophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide (CID 16813851) is N-[[4-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide is Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2-c2cccc(Cl)c2)s1.

What is the InChIKey of N-[[4-(3-chlorophenyl)-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 NBWXHSGEQFLDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7O2S2/c1-12-26-28-20(34-12)25-18(31)11-33-21-29-27-17(30(21)16-7-3-5-14(22)9-16)10-24-19(32)13-4-2-6-15(23)8-13/h2-9H,10-11H2,1H3,(H,24,32)(H,25,28,31).

What are the key properties of N-[[4-(3-chlorophenyl)-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-(3-chlorophenyl)-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 518.00 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-chlorophenyl)-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 16813851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).