N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide

C16H18N4OS — CID 50882295

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide
SMILESCCCC(=O)Nc1ccc2nc(-n3nc(C)cc3C)sc2c1
InChIInChI=1S/C16H18N4OS/c1-4-5-15(21)17-12-6-7-13-14(9-12)22-16(18-13)20-11(3)8-10(2)19-20/h6-9H,4-5H2,1-3H3,(H,17,21)
InChIKeyRXVPMLVWNZCYHR-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.84
Rot. Bonds4

About N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide

N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide (PubChem CID 50882295) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide
PubChem CID50882295
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide
SMILESCCCC(=O)Nc1ccc2nc(-n3nc(C)cc3C)sc2c1
InChIInChI=1S/C16H18N4OS/c1-4-5-15(21)17-12-6-7-13-14(9-12)22-16(18-13)20-11(3)8-10(2)19-20/h6-9H,4-5H2,1-3H3,(H,17,21)
InChIKeyRXVPMLVWNZCYHR-UHFFFAOYSA-N
XLogP3.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-5-yl]benzamide
CID 50882099
N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 141458638
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]butanamide
CID 50882149
N-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-7-yl]butanamide
CID 50882551
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 134046171
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
CID 43027638
N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methylbenzimidazol-5-yl]butanamide
CID 17218644
4-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)butanamide
CID 79193199
2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole
CID 50896135
N-(3-methylquinoxalin-6-yl)butanamide
CID 154505426
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31529238
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(4-methylphenoxy)propanamide
CID 108811254

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide (CID 50882295) is N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide is CCCC(=O)Nc1ccc2nc(-n3nc(C)cc3C)sc2c1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide?
The InChIKey is RXVPMLVWNZCYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-4-5-15(21)17-12-6-7-13-14(9-12)22-16(18-13)20-11(3)8-10(2)19-20/h6-9H,4-5H2,1-3H3,(H,17,21).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide has a molecular weight of 314.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide is sourced from PubChem (CID 50882295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).