2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide

C23H24F3N3O3S — CID 87317538

IUPAC2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(CC(F)(F)F)C(=O)c2nc(N)sc2-c2cccc(C)c2)cc1OC
InChIInChI=1S/C23H24F3N3O3S/c1-14-5-4-6-16(11-14)20-19(28-22(27)33-20)21(30)29(13-23(24,25)26)10-9-15-7-8-17(31-2)18(12-15)32-3/h4-8,11-12H,9-10,13H2,1-3H3,(H2,27,28)
InChIKeyCFGMPJGRSDKZTO-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.97
Rot. Bonds8

About 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide

2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide (PubChem CID 87317538) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
PubChem CID87317538
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(CC(F)(F)F)C(=O)c2nc(N)sc2-c2cccc(C)c2)cc1OC
InChIInChI=1S/C23H24F3N3O3S/c1-14-5-4-6-16(11-14)20-19(28-22(27)33-20)21(30)29(13-23(24,25)26)10-9-15-7-8-17(31-2)18(12-15)32-3/h4-8,11-12H,9-10,13H2,1-3H3,(H2,27,28)
InChIKeyCFGMPJGRSDKZTO-UHFFFAOYSA-N
XLogP4.97
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide (CID 87317538) is 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide is COc1ccc(CCN(CC(F)(F)F)C(=O)c2nc(N)sc2-c2cccc(C)c2)cc1OC.
What is the InChIKey of 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CFGMPJGRSDKZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c1-14-5-4-6-16(11-14)20-19(28-22(27)33-20)21(30)29(13-23(24,25)26)10-9-15-7-8-17(31-2)18(12-15)32-3/h4-8,11-12H,9-10,13H2,1-3H3,(H2,27,28).
What are the key properties of 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide?
2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 479.52 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87317538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).