2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C18H14F3N3O3S — CID 154885366

IUPAC2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccnc1)c1csc(Cc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H13N3OS.C2HF3O2/c20-16(18-13-7-4-8-17-10-13)14-11-21-15(19-14)9-12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-8,10-11H,9H2,(H,18,20);(H,6,7)
InChIKeyOQULYXWGFLNEKL-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.01
Rot. Bonds4

About 2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154885366) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is 2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154885366
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC Name2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccnc1)c1csc(Cc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H13N3OS.C2HF3O2/c20-16(18-13-7-4-8-17-10-13)14-11-21-15(19-14)9-12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-8,10-11H,9H2,(H,18,20);(H,6,7)
InChIKeyOQULYXWGFLNEKL-UHFFFAOYSA-N
XLogP4.01
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 141426406
2-benzyl-N-quinoxalin-6-yl-1,3-thiazole-4-carboxamide
CID 28731409
2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 39887290
2-benzyl-N-(2H-triazol-4-yl)-1,3-thiazole-4-carboxamide
CID 166221899
2-[(4-fluorophenyl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 75466812
2-benzyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 38018562
2-benzyl-N-(2,4-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 38764761
2-(2,6-difluorophenyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 90286701
2-benzyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 38766578
2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46056119
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
2-benzyl-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 110436454

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 154885366) is 2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccnc1)c1csc(Cc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OQULYXWGFLNEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS.C2HF3O2/c20-16(18-13-7-4-8-17-10-13)14-11-21-15(19-14)9-12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-8,10-11H,9H2,(H,18,20);(H,6,7).
What are the key properties of 2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 409.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).