N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C17H14F3N3O4S — CID 56592940

IUPACN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C)c2sc(NC(=O)c3ccncc3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13N3O2S.C2HF3O2/c1-9-3-4-11(20-2)12-13(9)21-15(17-12)18-14(19)10-5-7-16-8-6-10;3-2(4,5)1(6)7/h3-8H,1-2H3,(H,17,18,19);(H,6,7)
InChIKeyDIKAXNPQBMWQPA-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.89
Rot. Bonds3

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 56592940) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID56592940
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C)c2sc(NC(=O)c3ccncc3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13N3O2S.C2HF3O2/c1-9-3-4-11(20-2)12-13(9)21-15(17-12)18-14(19)10-5-7-16-8-6-10;3-2(4,5)1(6)7/h3-8H,1-2H3,(H,17,18,19);(H,6,7)
InChIKeyDIKAXNPQBMWQPA-UHFFFAOYSA-N
XLogP3.89
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)isonicotinamide
CID 56592910
4-cyano-N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40481904
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7172926
N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)pyrazine-2-carboxamide
CID 43989253
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 7163155
N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 16032483
N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 16032486
N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 16032488
N-(4-methoxy-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 17413870
N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)nicotinamide
CID 56592905
4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7172902
2,6-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7193069

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 56592940) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(C)c2sc(NC(=O)c3ccncc3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DIKAXNPQBMWQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S.C2HF3O2/c1-9-3-4-11(20-2)12-13(9)21-15(17-12)18-14(19)10-5-7-16-8-6-10;3-2(4,5)1(6)7/h3-8H,1-2H3,(H,17,18,19);(H,6,7).
What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 413.38 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56592940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).