N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide

C20H18F3N3O2S — CID 117090322

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnc(Nc3ccc(C(F)(F)F)cc3)s2)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-28-16-8-2-13(3-9-16)10-11-24-18(27)17-12-25-19(29-17)26-15-6-4-14(5-7-15)20(21,22)23/h2-9,12H,10-11H2,1H3,(H,24,27)(H,25,26)
InChIKeyHVPOSNYYKSGMAN-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.89
Rot. Bonds7

About N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide (PubChem CID 117090322) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
PubChem CID117090322
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnc(Nc3ccc(C(F)(F)F)cc3)s2)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-28-16-8-2-13(3-9-16)10-11-24-18(27)17-12-25-19(29-17)26-15-6-4-14(5-7-15)20(21,22)23/h2-9,12H,10-11H2,1H3,(H,24,27)(H,25,26)
InChIKeyHVPOSNYYKSGMAN-UHFFFAOYSA-N
XLogP4.89
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide (CID 117090322) is N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide is COc1ccc(CCNC(=O)c2cnc(Nc3ccc(C(F)(F)F)cc3)s2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
The InChIKey is HVPOSNYYKSGMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-28-16-8-2-13(3-9-16)10-11-24-18(27)17-12-25-19(29-17)26-15-6-4-14(5-7-15)20(21,22)23/h2-9,12H,10-11H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117090322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).