N-[6-(2-hydroxypropan-2-yl)-2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide

C19H21F3N4O3S — CID 160519555

IUPACN-[6-(2-hydroxypropan-2-yl)-2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
SMILESCOCCc1nc2cc(C(C)(C)O)c(NC(=O)c3csc(C(F)(F)F)n3)cc2n1C
InChIInChI=1S/C19H21F3N4O3S/c1-18(2,28)10-7-12-14(26(3)15(23-12)5-6-29-4)8-11(10)24-16(27)13-9-30-17(25-13)19(20,21)22/h7-9,28H,5-6H2,1-4H3,(H,24,27)
InChIKeyQUCCVJPKNYQDTD-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.72
Rot. Bonds6

About N-[6-(2-hydroxypropan-2-yl)-2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide

N-[6-(2-hydroxypropan-2-yl)-2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide (PubChem CID 160519555) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[6-(2-hydroxypropan-2-yl)-2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(2-hydroxypropan-2-yl)-2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
PubChem CID160519555
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC NameN-[6-(2-hydroxypropan-2-yl)-2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
SMILESCOCCc1nc2cc(C(C)(C)O)c(NC(=O)c3csc(C(F)(F)F)n3)cc2n1C
InChIInChI=1S/C19H21F3N4O3S/c1-18(2,28)10-7-12-14(26(3)15(23-12)5-6-29-4)8-11(10)24-16(27)13-9-30-17(25-13)19(20,21)22/h7-9,28H,5-6H2,1-4H3,(H,24,27)
InChIKeyQUCCVJPKNYQDTD-UHFFFAOYSA-N
XLogP3.72
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 170240309
2-(trifluoromethyl)-1,3-thiazole-4-carbohydrazide
CID 89488133
N-ethyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 121264029
N-[6-methoxy-2-(4-propan-2-ylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 155448924
N-[6-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 138727771
N-[6-(2-hydroxypropan-2-yl)-2-(3-methylsulfonylpropyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 121364969
N-[1-methyl-2-(2-phenylethyl)benzimidazol-5-yl]-2-(trifluoromethyl)benzamide
CID 46328944
2-(methoxymethyl)-1,6-dimethyl-5-(trifluoromethyl)benzimidazole
CID 143625980
3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate
CID 154976393
3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid
CID 62805309
N-[6-(2-hydroxypropan-2-yl)-2-(oxetan-3-ylmethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 121364946
N-[4-amino-2-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 65199742

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-hydroxypropan-2-yl)-2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[6-(2-hydroxypropan-2-yl)-2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide (CID 160519555) is N-[6-(2-hydroxypropan-2-yl)-2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[6-(2-hydroxypropan-2-yl)-2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[6-(2-hydroxypropan-2-yl)-2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide is COCCc1nc2cc(C(C)(C)O)c(NC(=O)c3csc(C(F)(F)F)n3)cc2n1C.
What is the InChIKey of N-[6-(2-hydroxypropan-2-yl)-2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is QUCCVJPKNYQDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c1-18(2,28)10-7-12-14(26(3)15(23-12)5-6-29-4)8-11(10)24-16(27)13-9-30-17(25-13)19(20,21)22/h7-9,28H,5-6H2,1-4H3,(H,24,27).
What are the key properties of N-[6-(2-hydroxypropan-2-yl)-2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
N-[6-(2-hydroxypropan-2-yl)-2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 442.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-hydroxypropan-2-yl)-2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 160519555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).