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

C32H26Cl2F6N8O3S2 — CID 161303989

IUPAC2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NCC(=O)c1ccccc1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.C[C@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C20H16ClF3N4O2S.C12H10ClF3N4OS/c1-11(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;1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9/h2-8,10-11,25H,9H2,1H3,(H,26,28,30);2-5H,17H2,1H3,(H,18,20,21)/t;5-/m.0/s1
InChIKeyVHZMCLQMHSOBJQ-ZSCHJXSPSA-N
MW819.64 g/mol
LogP8.48
Rot. Bonds10

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

2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 161303989) has the molecular formula C32H26Cl2F6N8O3S2 and a molecular weight of 819.64 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide
PubChem CID161303989
Molecular FormulaC32H26Cl2F6N8O3S2
Molecular Weight819.64 g/mol
Exact Mass818.09
IUPAC Name2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NCC(=O)c1ccccc1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.C[C@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C20H16ClF3N4O2S.C12H10ClF3N4OS/c1-11(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;1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9/h2-8,10-11,25H,9H2,1H3,(H,26,28,30);2-5H,17H2,1H3,(H,18,20,21)/t;5-/m.0/s1
InChIKeyVHZMCLQMHSOBJQ-ZSCHJXSPSA-N
XLogP8.48
TPSA164.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.64
LogP ≤ 58.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-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

N-[4-[(3R)-3-[[5-[[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 145749951
N-[4-[3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 146646558
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
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[(6,7-dimethylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25152822
2-[1-[[5-chloro-6-(ethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 25159345
2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 25159470
2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 25159473
2-[1-[[6-(2-aminoethylamino)-5-chloropyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 25159599
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-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 2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide (CID 161303989) is 2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-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 2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-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 2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide is CC(NCC(=O)c1ccccc1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.C[C@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is VHZMCLQMHSOBJQ-ZSCHJXSPSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2S.C12H10ClF3N4OS/c1-11(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;1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9/h2-8,10-11,25H,9H2,1H3,(H,26,28,30);2-5H,17H2,1H3,(H,18,20,21)/t;5-/m.0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(phenacylamino)ethyl]-1,3-thiazole-5-carboxamide?
2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-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 819.64 g/mol, XLogP of 8.48, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-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 161303989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).