2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

C21H15F3N2O2S — CID 78841200

IUPAC2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccccc1OCc1cscn1
InChIInChI=1S/C21H15F3N2O2S/c22-21(23,24)16-7-3-5-15(11-16)6-4-10-25-20(27)18-8-1-2-9-19(18)28-12-17-13-29-14-26-17/h1-3,5,7-9,11,13-14H,10,12H2,(H,25,27)
InChIKeyINLHHJAMJBWEQD-UHFFFAOYSA-N
MW416.42 g/mol
LogP4.52
Rot. Bonds5

About 2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (PubChem CID 78841200) has the molecular formula C21H15F3N2O2S and a molecular weight of 416.42 g/mol. Its IUPAC name is 2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
PubChem CID78841200
Molecular FormulaC21H15F3N2O2S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Name2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccccc1OCc1cscn1
InChIInChI=1S/C21H15F3N2O2S/c22-21(23,24)16-7-3-5-15(11-16)6-4-10-25-20(27)18-8-1-2-9-19(18)28-12-17-13-29-14-26-17/h1-3,5,7-9,11,13-14H,10,12H2,(H,25,27)
InChIKeyINLHHJAMJBWEQD-UHFFFAOYSA-N
XLogP4.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-(3-phenylprop-2-ynyl)benzamide
CID 24646797
2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825077
N-[2-(2,6-difluorophenyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide
CID 87006938
2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18272856
2-(2-methylphenoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550577
2-methoxy-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 49346216
4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31871227
N'-(2-methylpropanoyl)-2-(1,3-thiazol-4-ylmethoxy)benzohydrazide
CID 78823301
N-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethoxy)benzamide
CID 86907828
2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
CID 39058915
2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 9043710

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (CID 78841200) is 2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccccc1OCc1cscn1.
What is the InChIKey of 2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The InChIKey is INLHHJAMJBWEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2S/c22-21(23,24)16-7-3-5-15(11-16)6-4-10-25-20(27)18-8-1-2-9-19(18)28-12-17-13-29-14-26-17/h1-3,5,7-9,11,13-14H,10,12H2,(H,25,27).
What are the key properties of 2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide has a molecular weight of 416.42 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 78841200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).