N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide

C40H30Cl2F6N8O4S2 — CID 159508227

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide
SMILESC/C(=N\CC(=O)c1ccccc1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NCC(=O)c1ccccc1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C20H16ClF3N4O2S.C20H14ClF3N4O2S/c2*1-11(25-9-15(29)12-5-3-2-4-6-12)19-27-10-16(31-19)18(30)28-17-7-13(20(22,23)24)14(21)8-26-17/h2-8,10-11,25H,9H2,1H3,(H,26,28,30);2-8,10H,9H2,1H3,(H,26,28,30)/b;25-11+
InChIKeyMAGPMIXMZRPIQG-NSPFPEHFSA-N
MW935.76 g/mol
LogP10.15
Rot. Bonds13

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 159508227) has the molecular formula C40H30Cl2F6N8O4S2 and a molecular weight of 935.76 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide
PubChem CID159508227
Molecular FormulaC40H30Cl2F6N8O4S2
Molecular Weight935.76 g/mol
Exact Mass934.11
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide
SMILESC/C(=N\CC(=O)c1ccccc1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NCC(=O)c1ccccc1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C20H16ClF3N4O2S.C20H14ClF3N4O2S/c2*1-11(25-9-15(29)12-5-3-2-4-6-12)19-27-10-16(31-19)18(30)28-17-7-13(20(22,23)24)14(21)8-26-17/h2-8,10-11,25H,9H2,1H3,(H,26,28,30);2-8,10H,9H2,1H3,(H,26,28,30)/b;25-11+
InChIKeyMAGPMIXMZRPIQG-NSPFPEHFSA-N
XLogP10.15
TPSA168.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.76
LogP ≤ 510.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

2-(N-benzhydryl-C-methylcarbonimidoyl)-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 141706886
2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 172419716
5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide
CID 15948977
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1R)-1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25152614
2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 25159601
2-[1-[[5-chloro-6-(pyridin-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 25159602
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[[6-(2-fluoropyridin-3-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25159865
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1R)-1-[[6-(2-fluoropyridin-3-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25159992
2-[1-[[6-(6-chloropyridin-3-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 25159993
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[[6-(6-morpholin-4-ylpyridin-3-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25159995
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[[6-(2-fluoropyridin-4-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25160133
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[[6-(6-fluoropyridin-3-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25160135

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide (CID 159508227) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide is C/C(=N\CC(=O)c1ccccc1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NCC(=O)c1ccccc1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is MAGPMIXMZRPIQG-NSPFPEHFSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2S.C20H14ClF3N4O2S/c2*1-11(25-9-15(29)12-5-3-2-4-6-12)19-27-10-16(31-19)18(30)28-17-7-13(20(22,23)24)14(21)8-26-17/h2-8,10-11,25H,9H2,1H3,(H,26,28,30);2-8,10H,9H2,1H3,(H,26,28,30)/b;25-11+.
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 935.76 g/mol, XLogP of 10.15, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159508227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).