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]naphthalene-1-carboxamide

C25H20ClN7O2S2 — CID 4186937

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]naphthalene-1-carboxamide

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]naphthalene-1-carboxamide (PubChem CID 4186937) has the molecular formula C25H20ClN7O2S2 and a molecular weight of 550.07 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]naphthalene-1-carboxamide.

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]naphthalene-1-carboxamide
• PubChem CID: 4186937
• Molecular Formula: C25H20ClN7O2S2
• Molecular Weight: 550.07 g/mol
• Exact Mass: 549.08
• 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]naphthalene-1-carboxamide
• SMILES: Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cccc4ccccc34)n2-c2cccc(Cl)c2)s1
• InChI: InChI=1S/C25H20ClN7O2S2/c1-15-29-31-24(37-15)28-22(34)14-36-25-32-30-21(33(25)18-9-5-8-17(26)12-18)13-27-23(35)20-11-4-7-16-6-2-3-10-19(16)20/h2-12H,13-14H2,1H3,(H,27,35)(H,28,31,34)
• InChIKey: BJFOUCNVGWNNAU-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.07
LogP ≤ 5	4.89
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]naphthalene-1-carboxamide?

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]naphthalene-1-carboxamide (CID 4186937) 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]naphthalene-1-carboxamide.

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]naphthalene-1-carboxamide?

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]naphthalene-1-carboxamide is Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cccc4ccccc34)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]naphthalene-1-carboxamide?

The InChIKey is BJFOUCNVGWNNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O2S2/c1-15-29-31-24(37-15)28-22(34)14-36-25-32-30-21(33(25)18-9-5-8-17(26)12-18)13-27-23(35)20-11-4-7-16-6-2-3-10-19(16)20/h2-12H,13-14H2,1H3,(H,27,35)(H,28,31,34).

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]naphthalene-1-carboxamide?

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]naphthalene-1-carboxamide has a molecular weight of 550.07 g/mol, XLogP of 4.89, 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]naphthalene-1-carboxamide is sourced from PubChem (CID 4186937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).