2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide

C17H17ClF2N4O2S — CID 19549628

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
SMILESCCC(C(=O)Nc1nc2ccc(OC(F)F)cc2s1)n1nc(C)c(Cl)c1C
InChIInChI=1S/C17H17ClF2N4O2S/c1-4-12(24-9(3)14(18)8(2)23-24)15(25)22-17-21-11-6-5-10(26-16(19)20)7-13(11)27-17/h5-7,12,16H,4H2,1-3H3,(H,21,22,25)
InChIKeyHTHWNHSWIVYMHI-UHFFFAOYSA-N
MW414.87 g/mol
LogP4.95
Rot. Bonds6

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide (PubChem CID 19549628) has the molecular formula C17H17ClF2N4O2S and a molecular weight of 414.87 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
PubChem CID19549628
Molecular FormulaC17H17ClF2N4O2S
Molecular Weight414.87 g/mol
Exact Mass414.07
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
SMILESCCC(C(=O)Nc1nc2ccc(OC(F)F)cc2s1)n1nc(C)c(Cl)c1C
InChIInChI=1S/C17H17ClF2N4O2S/c1-4-12(24-9(3)14(18)8(2)23-24)15(25)22-17-21-11-6-5-10(26-16(19)20)7-13(11)27-17/h5-7,12,16H,4H2,1-3H3,(H,21,22,25)
InChIKeyHTHWNHSWIVYMHI-UHFFFAOYSA-N
XLogP4.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 19525630
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534835
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19515829
N-(4-acetamidophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide
CID 19549421
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553474
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263168
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530051
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide
CID 19213791
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 845796
2-(4-fluorophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 18853993
(2S)-2-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylpentanamide
CID 61173509

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide (CID 19549628) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide is CCC(C(=O)Nc1nc2ccc(OC(F)F)cc2s1)n1nc(C)c(Cl)c1C.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is HTHWNHSWIVYMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N4O2S/c1-4-12(24-9(3)14(18)8(2)23-24)15(25)22-17-21-11-6-5-10(26-16(19)20)7-13(11)27-17/h5-7,12,16H,4H2,1-3H3,(H,21,22,25).
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 414.87 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 19549628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).