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

C16H17ClN4OS — CID 50882551

IUPACN-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c2nc(-n3nc(C)cc3C)sc12
InChIInChI=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)
InChIKeyLPMDMROKRAWMKL-UHFFFAOYSA-N
MW348.86 g/mol
LogP4.49
Rot. Bonds4

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 NameN-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide
PubChem CID50882551
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC NameN-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c2nc(-n3nc(C)cc3C)sc12
InChIInChI=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)
InChIKeyLPMDMROKRAWMKL-UHFFFAOYSA-N
XLogP4.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide
CID 50882295
5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole
CID 121241130
2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
CID 50880933
N-[4-(3,4-dichloroanilino)phenyl]butanamide
CID 112989592
N-(2-chloro-4-hydroxyphenyl)butanamide
CID 64789093
N-(2-chloro-5-hydroxyphenyl)butanamide
CID 137473270
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide
CID 50880375
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide
CID 50880907
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-methoxyphenoxy)acetamide
CID 50880758
1-[2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 45035351
[4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 50882763
2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
CID 50881004

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).