N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide

C17H17N5O3S — CID 16673121

About N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide

N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide (PubChem CID 16673121) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide
• PubChem CID: 16673121
• Molecular Formula: C17H17N5O3S
• Molecular Weight: 371.42 g/mol
• Exact Mass: 371.11
• IUPAC Name: N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide
• SMILES: Cc1cc(C)n(CCc2nnc(NC(=O)C3Oc4ccccc4O3)s2)n1
• InChI: InChI=1S/C17H17N5O3S/c1-10-9-11(2)22(21-10)8-7-14-19-20-17(26-14)18-15(23)16-24-12-5-3-4-6-13(12)25-16/h3-6,9,16H,7-8H2,1-2H3,(H,18,20,23)
• InChIKey: LHEZJOUDUNRLPN-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.42
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide?

The IUPAC name of N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide (CID 16673121) is N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide.

What is the SMILES notation for N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide?

The canonical SMILES for N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide is Cc1cc(C)n(CCc2nnc(NC(=O)C3Oc4ccccc4O3)s2)n1.

What is the InChIKey of N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide?

The InChIKey is LHEZJOUDUNRLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-10-9-11(2)22(21-10)8-7-14-19-20-17(26-14)18-15(23)16-24-12-5-3-4-6-13(12)25-16/h3-6,9,16H,7-8H2,1-2H3,(H,18,20,23).

What are the key properties of N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide?

N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide is sourced from PubChem (CID 16673121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).