N-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide

C₁₆H₁₇ClN₄OS — CID 50882551

About N-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide

N-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide (PubChem CID 50882551) has the molecular formula C₁₆H₁₇ClN₄OS and a molecular weight of 348.86 g/mol. Its IUPAC name is N-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide
• PubChem CID: 50882551
• Molecular Formula: C₁₆H₁₇ClN₄OS
• Molecular Weight: 348.86 g/mol
• Exact Mass: 348.08
• IUPAC Name: N-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide
• SMILES: CCCC(=O)Nc1ccc(Cl)c2nc(-n3nc(C)cc3C)sc12
• InChI: InChI=1S/C16H17ClN4OS/c1-4-5-13(22)18-12-7-6-11(17)14-15(12)23-16(19-14)21-10(3)8-9(2)20-21/h6-8H,4-5H2,1-3H3,(H,18,22)
• InChIKey: LPMDMROKRAWMKL-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.86
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide?

The IUPAC name of N-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide (CID 50882551) is N-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide.

What is the SMILES notation for N-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide?

The canonical SMILES for N-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide is CCCC(=O)Nc1ccc(Cl)c2nc(-n3nc(C)cc3C)sc12.

What is the InChIKey of N-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide?

The InChIKey is LPMDMROKRAWMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c1-4-5-13(22)18-12-7-6-11(17)14-15(12)23-16(19-14)21-10(3)8-9(2)20-21/h6-8H,4-5H2,1-3H3,(H,18,22).

What are the key properties of N-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide?

N-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide has a molecular weight of 348.86 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide is sourced from PubChem (CID 50882551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50882551 — identifiers, structure, computed properties (public domain)

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