N'-(3,5-dimethylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide

C22H20F3N3O2S — CID 22583838

IUPACN'-(3,5-dimethylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide
SMILESCc1cc(C)cc(NC(=O)C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C22H20F3N3O2S/c1-13-9-14(2)11-18(10-13)27-20(30)19(29)26-8-7-17-12-31-21(28-17)15-3-5-16(6-4-15)22(23,24)25/h3-6,9-12H,7-8H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyBCECCKPFRNSBQQ-UHFFFAOYSA-N
MW447.48 g/mol
LogP4.74
Rot. Bonds5

About N'-(3,5-dimethylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide

N'-(3,5-dimethylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide (PubChem CID 22583838) has the molecular formula C22H20F3N3O2S and a molecular weight of 447.48 g/mol. Its IUPAC name is N'-(3,5-dimethylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(3,5-dimethylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide
PubChem CID22583838
Molecular FormulaC22H20F3N3O2S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC NameN'-(3,5-dimethylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide
SMILESCc1cc(C)cc(NC(=O)C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C22H20F3N3O2S/c1-13-9-14(2)11-18(10-13)27-20(30)19(29)26-8-7-17-12-31-21(28-17)15-3-5-16(6-4-15)22(23,24)25/h3-6,9-12H,7-8H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyBCECCKPFRNSBQQ-UHFFFAOYSA-N
XLogP4.74
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide?
The IUPAC name of N'-(3,5-dimethylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide (CID 22583838) is N'-(3,5-dimethylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide.
What is the SMILES notation for N'-(3,5-dimethylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide?
The canonical SMILES for N'-(3,5-dimethylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide is Cc1cc(C)cc(NC(=O)C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of N'-(3,5-dimethylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide?
The InChIKey is BCECCKPFRNSBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2S/c1-13-9-14(2)11-18(10-13)27-20(30)19(29)26-8-7-17-12-31-21(28-17)15-3-5-16(6-4-15)22(23,24)25/h3-6,9-12H,7-8H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N'-(3,5-dimethylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide?
N'-(3,5-dimethylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide has a molecular weight of 447.48 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide is sourced from PubChem (CID 22583838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).