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

C16H15N3O2S — CID 90550228

IUPAC2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1csc(C)n1
InChIInChI=1S/C16H15N3O2S/c1-11-19-14(10-22-11)16(21)18-9-5-7-12-6-3-4-8-13(12)15(20)17-2/h3-4,6,8,10H,9H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyRFOMKFKTUINBAO-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.59
Rot. Bonds3

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

2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide (PubChem CID 90550228) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
PubChem CID90550228
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1csc(C)n1
InChIInChI=1S/C16H15N3O2S/c1-11-19-14(10-22-11)16(21)18-9-5-7-12-6-3-4-8-13(12)15(20)17-2/h3-4,6,8,10H,9H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyRFOMKFKTUINBAO-UHFFFAOYSA-N
XLogP1.59
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.59
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-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 90552032
4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550468
5-cyclopropyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,2-oxazole-3-carboxamide
CID 90550470
N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-indole-3-carboxamide
CID 90550420
2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 60820705
2-(3-hydroxyprop-1-ynyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 106041902
2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide
CID 90550335
N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 90550236
N,2-dimethyl-1,3-thiazole-4-carboxamide;methanol
CID 90101890
2-[3-[[2-(4-fluorophenyl)acetyl]amino]prop-1-ynyl]-N-methylbenzamide
CID 90550373
N-methyl-2-[3-[[2-(4-methylphenoxy)acetyl]amino]prop-1-ynyl]benzamide
CID 90550364
N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 71792859

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide (CID 90550228) is 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide is CNC(=O)c1ccccc1C#CCNC(=O)c1csc(C)n1.
What is the InChIKey of 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide?
The InChIKey is RFOMKFKTUINBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-11-19-14(10-22-11)16(21)18-9-5-7-12-6-3-4-8-13(12)15(20)17-2/h3-4,6,8,10H,9H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide?
2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide has a molecular weight of 313.38 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90550228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).