N-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide

C22H22F3N3O2S — CID 164566846

IUPACN-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc2nc(C3CCC(C)CC3)sc2cc1NC(=O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O2S/c1-12-3-5-13(6-4-12)21-28-17-8-18(30-2)16(9-19(17)31-21)27-20(29)14-7-15(11-26-10-14)22(23,24)25/h7-13H,3-6H2,1-2H3,(H,27,29)
InChIKeyMMWGWFURNYLEFG-UHFFFAOYSA-N
MW449.50 g/mol
LogP6.26
Rot. Bonds4

About N-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide

N-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 164566846) has the molecular formula C22H22F3N3O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID164566846
Molecular FormulaC22H22F3N3O2S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC NameN-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc2nc(C3CCC(C)CC3)sc2cc1NC(=O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O2S/c1-12-3-5-13(6-4-12)21-28-17-8-18(30-2)16(9-19(17)31-21)27-20(29)14-7-15(11-26-10-14)22(23,24)25/h7-13H,3-6H2,1-2H3,(H,27,29)
InChIKeyMMWGWFURNYLEFG-UHFFFAOYSA-N
XLogP6.26
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-methoxy-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 160780388
tert-butyl N-(2-cyclohexyl-5-methoxy-1,3-benzothiazol-6-yl)carbamate
CID 164568151
methoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium
CID 156795546
N-[2-[3-(iodomethyl)cyclobutyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 167156479
N-[6-methoxy-2-(4-methylcyclohexyl)indazol-5-yl]-4-(trifluoromethyl)benzamide
CID 170240298
N-[5-methoxy-2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 156530561
N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide
CID 170057840
N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
CID 156533442
N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 167191849
5-cyano-N-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]pyridine-3-carboxamide
CID 164567902
N-[5-methoxy-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 156530165
N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol
CID 157030410

Frequently Asked Questions

What is the IUPAC name of N-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 164566846) is N-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide is COc1cc2nc(C3CCC(C)CC3)sc2cc1NC(=O)c1cncc(C(F)(F)F)c1.
What is the InChIKey of N-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is MMWGWFURNYLEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S/c1-12-3-5-13(6-4-12)21-28-17-8-18(30-2)16(9-19(17)31-21)27-20(29)14-7-15(11-26-10-14)22(23,24)25/h7-13H,3-6H2,1-2H3,(H,27,29).
What are the key properties of N-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 164566846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).