4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid

C18H16F3N3O4S — CID 56592913

IUPAC4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C)c2sc(C(=O)NCc3ccncc3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N3O2S.C2HF3O2/c1-10-3-4-12(21-2)13-14(10)22-16(19-13)15(20)18-9-11-5-7-17-8-6-11;3-2(4,5)1(6)7/h3-8H,9H2,1-2H3,(H,18,20);(H,6,7)
InChIKeyWNPCQPIGUMEIIP-UHFFFAOYSA-N
MW427.40 g/mol
LogP3.57
Rot. Bonds4

About 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid

4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 56592913) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID56592913
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C)c2sc(C(=O)NCc3ccncc3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N3O2S.C2HF3O2/c1-10-3-4-12(21-2)13-14(10)22-16(19-13)15(20)18-9-11-5-7-17-8-6-11;3-2(4,5)1(6)7/h3-8H,9H2,1-2H3,(H,18,20);(H,6,7)
InChIKeyWNPCQPIGUMEIIP-UHFFFAOYSA-N
XLogP3.57
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-methoxy-4-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 23530638
2-methoxy-5-phenyl-N-(pyridin-4-ylmethyl)benzamide
CID 110410764
3-chloro-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 6472060
2-(4-fluorophenyl)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 17399055
3-amino-7-methyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 107112811
4-methoxy-N-(2-methoxyethyl)-7-methyl-1,3-benzothiazol-2-amine
CID 82549536
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 7192788
N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155869134
7-methoxy-2-methyl-N-(pyridin-4-ylmethyl)-1H-indole-3-carboxamide
CID 110852178
4-methyl-2-(methylamino)-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110386337
N-[(2-methoxyphenyl)methyl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 39084292
N-benzyl-4-methoxy-3-methylbenzamide
CID 17018002

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 56592913) is 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(C)c2sc(C(=O)NCc3ccncc3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WNPCQPIGUMEIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S.C2HF3O2/c1-10-3-4-12(21-2)13-14(10)22-16(19-13)15(20)18-9-11-5-7-17-8-6-11;3-2(4,5)1(6)7/h3-8H,9H2,1-2H3,(H,18,20);(H,6,7).
What are the key properties of 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 427.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56592913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).