2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

C22H17F3N2OS — CID 31871936

IUPAC2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESCc1cccc(-c2nc(CC(=O)NCC#Cc3cccc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C22H17F3N2OS/c1-15-5-2-8-17(11-15)21-27-19(14-29-21)13-20(28)26-10-4-7-16-6-3-9-18(12-16)22(23,24)25/h2-3,5-6,8-9,11-12,14H,10,13H2,1H3,(H,26,28)
InChIKeyVPEDJOZTSJCHTI-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.85
Rot. Bonds4

About 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (PubChem CID 31871936) has the molecular formula C22H17F3N2OS and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
PubChem CID31871936
Molecular FormulaC22H17F3N2OS
Molecular Weight414.45 g/mol
Exact Mass414.10
IUPAC Name2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESCc1cccc(-c2nc(CC(=O)NCC#Cc3cccc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C22H17F3N2OS/c1-15-5-2-8-17(11-15)21-27-19(14-29-21)13-20(28)26-10-4-7-16-6-3-9-18(12-16)22(23,24)25/h2-3,5-6,8-9,11-12,14H,10,13H2,1H3,(H,26,28)
InChIKeyVPEDJOZTSJCHTI-UHFFFAOYSA-N
XLogP4.85
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (CID 31871936) is 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is Cc1cccc(-c2nc(CC(=O)NCC#Cc3cccc(C(F)(F)F)c3)cs2)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The InChIKey is VPEDJOZTSJCHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2OS/c1-15-5-2-8-17(11-15)21-27-19(14-29-21)13-20(28)26-10-4-7-16-6-3-9-18(12-16)22(23,24)25/h2-3,5-6,8-9,11-12,14H,10,13H2,1H3,(H,26,28).
What are the key properties of 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide has a molecular weight of 414.45 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 31871936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).