N-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide

C20H15N3O2S — CID 90549659

IUPACN-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1ccc(C#CCNC(=O)c2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H15N3O2S/c21-18(24)15-10-8-14(9-11-15)5-4-12-22-19(25)17-13-26-20(23-17)16-6-2-1-3-7-16/h1-3,6-11,13H,12H2,(H2,21,24)(H,22,25)
InChIKeyKDIYHPWSZGRVGZ-UHFFFAOYSA-N
MW361.43 g/mol
LogP2.69
Rot. Bonds4

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

N-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 90549659) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is N-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID90549659
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC NameN-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1ccc(C#CCNC(=O)c2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H15N3O2S/c21-18(24)15-10-8-14(9-11-15)5-4-12-22-19(25)17-13-26-20(23-17)16-6-2-1-3-7-16/h1-3,6-11,13H,12H2,(H2,21,24)(H,22,25)
InChIKeyKDIYHPWSZGRVGZ-UHFFFAOYSA-N
XLogP2.69
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 17398194
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide
CID 90549917
N-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 90575084
methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate
CID 55386593
2-(4-carbamoylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 117088936
4-[3-(3-phenylpropanoylamino)prop-1-ynyl]benzamide
CID 90549829
2,2-dimethyl-3-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 119249287
2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 18105647
2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
CID 18208187
2-phenyl-N-[(2R)-2-phenylpropyl]-1,3-thiazole-4-carboxamide
CID 9457088
N-[(2-methylphenyl)methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 9488971
N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 11259615

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide (CID 90549659) is N-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide is NC(=O)c1ccc(C#CCNC(=O)c2csc(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is KDIYHPWSZGRVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c21-18(24)15-10-8-14(9-11-15)5-4-12-22-19(25)17-13-26-20(23-17)16-6-2-1-3-7-16/h1-3,6-11,13H,12H2,(H2,21,24)(H,22,25).
What are the key properties of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide?
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 361.43 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90549659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).