2-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-thiazole-4-carboxamide

C16H13F3N2O2S — CID 71802991

IUPAC2-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C16H13F3N2O2S/c1-11-21-14(10-24-11)15(22)20-7-2-3-8-23-13-6-4-5-12(9-13)16(17,18)19/h4-6,9-10H,7-8H2,1H3,(H,20,22)
InChIKeyIXZATEPGNXMBFF-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.28
Rot. Bonds4

About 2-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-thiazole-4-carboxamide

2-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-thiazole-4-carboxamide (PubChem CID 71802991) has the molecular formula C16H13F3N2O2S and a molecular weight of 354.35 g/mol. Its IUPAC name is 2-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-thiazole-4-carboxamide
PubChem CID71802991
Molecular FormulaC16H13F3N2O2S
Molecular Weight354.35 g/mol
Exact Mass354.06
IUPAC Name2-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C16H13F3N2O2S/c1-11-21-14(10-24-11)15(22)20-7-2-3-8-23-13-6-4-5-12(9-13)16(17,18)19/h4-6,9-10H,7-8H2,1H3,(H,20,22)
InChIKeyIXZATEPGNXMBFF-UHFFFAOYSA-N
XLogP3.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.28
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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 155754761
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155755003
N-(1,1-dioxo-1lambda6-thiolan-3-yl)-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 17441991
N,2-bis[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1472618
2-benzyl-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3428654
N-cyclopropyl-2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 155543543
2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-N-propyl-1,3-thiazole-4-carboxamide
CID 71292775
N-[(3s)-1,1-Dioxidotetrahydrothiophen-3-Yl]-2-[(4-Methylphenoxy)methyl]-1,3-Thiazole-4-Carboxamide
CID 40803889
3-{1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}-N-(3-methoxybenzyl)propanamide
CID 16190929
2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 46947866
2-[3-[2-[2-(3-Fluorophenyl)ethylamino]ethoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 58276311
N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 8927299

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-thiazole-4-carboxamide (CID 71802991) is 2-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cs1.
What is the InChIKey of 2-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-thiazole-4-carboxamide?
The InChIKey is IXZATEPGNXMBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2S/c1-11-21-14(10-24-11)15(22)20-7-2-3-8-23-13-6-4-5-12(9-13)16(17,18)19/h4-6,9-10H,7-8H2,1H3,(H,20,22).
What are the key properties of 2-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-thiazole-4-carboxamide?
2-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-thiazole-4-carboxamide has a molecular weight of 354.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71802991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).