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N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol

C24H28F3N3O3S — CID 157030410

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol
SMILESCC(C)(O)c1cc2nc(C3CCCCC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CO
InChIInChI=1S/C23H24F3N3O2S.CH4O/c1-22(2,31)14-11-17-18(32-21(29-17)13-7-4-3-5-8-13)12-16(14)28-20(30)15-9-6-10-19(27-15)23(24,25)26;1-2/h6,9-13,31H,3-5,7-8H2,1-2H3,(H,28,30);2H,1H3
InChIKeyWVRMCJQZDSZDKR-UHFFFAOYSA-N
MW495.57 g/mol
LogP5.85
Rot. Bonds4

About N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol

N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol (PubChem CID 157030410) has the molecular formula C24H28F3N3O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol.

Molecular Properties

Compound NameN-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol
PubChem CID157030410
Molecular FormulaC24H28F3N3O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC NameN-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol
SMILESCC(C)(O)c1cc2nc(C3CCCCC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CO
InChIInChI=1S/C23H24F3N3O2S.CH4O/c1-22(2,31)14-11-17-18(32-21(29-17)13-7-4-3-5-8-13)12-16(14)28-20(30)15-9-6-10-19(27-15)23(24,25)26;1-2/h6,9-13,31H,3-5,7-8H2,1-2H3,(H,28,30);2H,1H3
InChIKeyWVRMCJQZDSZDKR-UHFFFAOYSA-N
XLogP5.85
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol?
The IUPAC name of N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol (CID 157030410) is N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol.
What is the SMILES notation for N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol?
The canonical SMILES for N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol is CC(C)(O)c1cc2nc(C3CCCCC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CO.
What is the InChIKey of N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol?
The InChIKey is WVRMCJQZDSZDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2S.CH4O/c1-22(2,31)14-11-17-18(32-21(29-17)13-7-4-3-5-8-13)12-16(14)28-20(30)15-9-6-10-19(27-15)23(24,25)26;1-2/h6,9-13,31H,3-5,7-8H2,1-2H3,(H,28,30);2H,1H3.
What are the key properties of N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol?
N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol has a molecular weight of 495.57 g/mol, XLogP of 5.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol is sourced from PubChem (CID 157030410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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