N-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide

C21H18N2O2S — CID 90575084

IUPACN-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1ccccc1OCC#CCNC(=O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C21H18N2O2S/c1-16-9-5-6-12-19(16)25-14-8-7-13-22-20(24)18-15-26-21(23-18)17-10-3-2-4-11-17/h2-6,9-12,15H,13-14H2,1H3,(H,22,24)
InChIKeyVSKYOPBEJAMSBQ-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.93
Rot. Bonds5

About N-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide

N-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 90575084) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID90575084
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC NameN-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1ccccc1OCC#CCNC(=O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C21H18N2O2S/c1-16-9-5-6-12-19(16)25-14-8-7-13-22-20(24)18-15-26-21(23-18)17-10-3-2-4-11-17/h2-6,9-12,15H,13-14H2,1H3,(H,22,24)
InChIKeyVSKYOPBEJAMSBQ-UHFFFAOYSA-N
XLogP3.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.93
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-[4-(2-fluorophenoxy)but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 90574343
N-[(2-methylphenyl)methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 9488971
N-ethyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 17398194
N-[2-(2-methylphenoxy)ethyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 55907571
N-[2-(2-methylphenoxy)ethyl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 87031750
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 90549659
N-benzyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 9191739
2,2-dimethyl-3-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 119249287
methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate
CID 90575124
2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 18105647
2-phenyl-N-[(2R)-2-phenylpropyl]-1,3-thiazole-4-carboxamide
CID 9457088
N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 11259615

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide (CID 90575084) is N-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide is Cc1ccccc1OCC#CCNC(=O)c1csc(-c2ccccc2)n1.
What is the InChIKey of N-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is VSKYOPBEJAMSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-16-9-5-6-12-19(16)25-14-8-7-13-22-20(24)18-15-26-21(23-18)17-10-3-2-4-11-17/h2-6,9-12,15H,13-14H2,1H3,(H,22,24).
What are the key properties of N-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide?
N-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 362.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90575084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).