N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C16H13F5N4O2S — CID 19534835

IUPACN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1cc(C(F)(F)F)nn1C(C)C(=O)Nc1nc2ccc(OC(F)F)cc2s1
InChIInChI=1S/C16H13F5N4O2S/c1-7-5-12(16(19,20)21)24-25(7)8(2)13(26)23-15-22-10-4-3-9(27-14(17)18)6-11(10)28-15/h3-6,8,14H,1-2H3,(H,22,23,26)
InChIKeyBRMQOBLYFKRBIC-UHFFFAOYSA-N
MW420.36 g/mol
LogP4.62
Rot. Bonds5

About N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 19534835) has the molecular formula C16H13F5N4O2S and a molecular weight of 420.36 g/mol. Its IUPAC name is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID19534835
Molecular FormulaC16H13F5N4O2S
Molecular Weight420.36 g/mol
Exact Mass420.07
IUPAC NameN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1cc(C(F)(F)F)nn1C(C)C(=O)Nc1nc2ccc(OC(F)F)cc2s1
InChIInChI=1S/C16H13F5N4O2S/c1-7-5-12(16(19,20)21)24-25(7)8(2)13(26)23-15-22-10-4-3-9(27-14(17)18)6-11(10)28-15/h3-6,8,14H,1-2H3,(H,22,23,26)
InChIKeyBRMQOBLYFKRBIC-UHFFFAOYSA-N
XLogP4.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534867
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 19549628
N-[2-(difluoromethoxy)-5-methylphenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534782
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 19525630
4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid
CID 51388427
(2S)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
CID 7026272
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
N-cyclopentyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 4772164
2-(methylamino)-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122624882
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530051

Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 19534835) is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1cc(C(F)(F)F)nn1C(C)C(=O)Nc1nc2ccc(OC(F)F)cc2s1.
What is the InChIKey of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is BRMQOBLYFKRBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N4O2S/c1-7-5-12(16(19,20)21)24-25(7)8(2)13(26)23-15-22-10-4-3-9(27-14(17)18)6-11(10)28-15/h3-6,8,14H,1-2H3,(H,22,23,26).
What are the key properties of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 420.36 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 19534835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).