N-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane

C21H21F3N4O2S — CID 143815913

IUPACN-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane
SMILESC.C=C(N)c1ccc(C)cc1NC(=O)c1csc(-c2ccc(OCC(F)(F)F)nc2)n1
InChIInChI=1S/C20H17F3N4O2S.CH4/c1-11-3-5-14(12(2)24)15(7-11)26-18(28)16-9-30-19(27-16)13-4-6-17(25-8-13)29-10-20(21,22)23;/h3-9H,2,10,24H2,1H3,(H,26,28);1H4
InChIKeyIQSVHUFOMRHCTA-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.27
Rot. Bonds6

About N-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane

N-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane (PubChem CID 143815913) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is N-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane.

Molecular Properties

Compound NameN-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane
PubChem CID143815913
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC NameN-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane
SMILESC.C=C(N)c1ccc(C)cc1NC(=O)c1csc(-c2ccc(OCC(F)(F)F)nc2)n1
InChIInChI=1S/C20H17F3N4O2S.CH4/c1-11-3-5-14(12(2)24)15(7-11)26-18(28)16-9-30-19(27-16)13-4-6-17(25-8-13)29-10-20(21,22)23;/h3-9H,2,10,24H2,1H3,(H,26,28);1H4
InChIKeyIQSVHUFOMRHCTA-UHFFFAOYSA-N
XLogP5.27
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Phenoxyphenyl)-N-[4-(1-piperazinyl)-3-pyridinyl]-4-thiazolecarboxamide
CID 25096256
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-ethoxy-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 44217681
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide
CID 59455735
N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 16745804
N-[2-(difluoromethoxy)phenyl]-2-(pyridin-3-yl)-1,3-thiazole-4-carboxamide
CID 44449617
N-(2-methoxyphenyl)-2-(pyridin-3-yl)-1,3-thiazole-4-carboxamide
CID 44449647
N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 122182053
5-Cyclopropyl-6-(2,2,2-trifluoro-ethoxy)-pyridine-2-carboxylic acid (1-methyl-1-thiazol-2-yl-ethyl)-amide
CID 71093567
6-Cyclopropylmethoxy-5-trifluoromethyl-pyridine-2-carboxylic acid (1-methyl-1-thiazol-2-yl-ethyl)-amide
CID 71105605
N-{4-[(3S)-3-Aminopiperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 86726679
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[(2-methoxy-4-pyridinyl)methyl]acetamide
CID 31816208
4-Thiazolecarboxamide, N-(4-methoxyphenyl)-2-(3-pyridinyl)-
CID 44449548

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane?
The IUPAC name of N-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane (CID 143815913) is N-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane.
What is the SMILES notation for N-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane?
The canonical SMILES for N-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane is C.C=C(N)c1ccc(C)cc1NC(=O)c1csc(-c2ccc(OCC(F)(F)F)nc2)n1.
What is the InChIKey of N-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane?
The InChIKey is IQSVHUFOMRHCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S.CH4/c1-11-3-5-14(12(2)24)15(7-11)26-18(28)16-9-30-19(27-16)13-4-6-17(25-8-13)29-10-20(21,22)23;/h3-9H,2,10,24H2,1H3,(H,26,28);1H4.
What are the key properties of N-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane?
N-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane has a molecular weight of 450.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane is sourced from PubChem (CID 143815913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).