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

C20H12F3N3OS — CID 33171274

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C20H12F3N3OS/c21-20(22,23)17-10-7-13(11-24-17)18(27)25-14-8-5-12(6-9-14)19-26-15-3-1-2-4-16(15)28-19/h1-11H,(H,25,27)
InChIKeyUCNYSZUZGFWRHF-UHFFFAOYSA-N
MW399.40 g/mol
LogP5.63
Rot. Bonds3

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

N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 33171274) has the molecular formula C20H12F3N3OS and a molecular weight of 399.40 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID33171274
Molecular FormulaC20H12F3N3OS
Molecular Weight399.40 g/mol
Exact Mass399.07
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C20H12F3N3OS/c21-20(22,23)17-10-7-13(11-24-17)18(27)25-14-8-5-12(6-9-14)19-26-15-3-1-2-4-16(15)28-19/h1-11H,(H,25,27)
InChIKeyUCNYSZUZGFWRHF-UHFFFAOYSA-N
XLogP5.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.40
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-ethoxybenzamide
CID 1050063
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(dimethylamino)benzamide
CID 23996486
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide
CID 2266955
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33166945
6-(18F)fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide
CID 58342198
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 55530367
N-[4-(1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
CID 960347
N-(1,3-benzothiazol-2-yl)-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 34261151
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide
CID 9349652
2-N,5-N-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-2,5-dicarboxamide
CID 4071461
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,4-difluorobenzamide
CID 26173797

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 33171274) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is UCNYSZUZGFWRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3OS/c21-20(22,23)17-10-7-13(11-24-17)18(27)25-14-8-5-12(6-9-14)19-26-15-3-1-2-4-16(15)28-19/h1-11H,(H,25,27).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 399.40 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 33171274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).