N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide

C33H33N5O2S2 — CID 139582359

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 139582359) has the molecular formula C33H33N5O2S2 and a molecular weight of 595.79 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 139582359
• Molecular Formula: C33H33N5O2S2
• Molecular Weight: 595.79 g/mol
• Exact Mass: 595.21
• IUPAC Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide
• SMILES: CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2C2CC2C(=O)Nc2nnc(SCc3ccccc3)s2)cc1
• InChI: InChI=1S/C33H33N5O2S2/c1-22(2)17-18-40-26-15-13-24(14-16-26)30-29(20-38(37-30)25-11-7-4-8-12-25)27-19-28(27)31(39)34-32-35-36-33(42-32)41-21-23-9-5-3-6-10-23/h3-16,20,22,27-28H,17-19,21H2,1-2H3,(H,34,35,39)
• InChIKey: DSXAKJSVZKHFFS-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.79
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide (CID 139582359) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide is CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2C2CC2C(=O)Nc2nnc(SCc3ccccc3)s2)cc1.

What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide?

The InChIKey is DSXAKJSVZKHFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2S2/c1-22(2)17-18-40-26-15-13-24(14-16-26)30-29(20-38(37-30)25-11-7-4-8-12-25)27-19-28(27)31(39)34-32-35-36-33(42-32)41-21-23-9-5-3-6-10-23/h3-16,20,22,27-28H,17-19,21H2,1-2H3,(H,34,35,39).

What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide?

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 595.79 g/mol, XLogP of 7.85, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 139582359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).