2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide

C23H19N3O2S — CID 167101693

IUPAC2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
SMILESC#Cc1nc(C(=O)NCCc2cccc(-c3cccc4c3CC(=O)N4C)c2)cs1
InChIInChI=1S/C23H19N3O2S/c1-3-21-25-19(14-29-21)23(28)24-11-10-15-6-4-7-16(12-15)17-8-5-9-20-18(17)13-22(27)26(20)2/h1,4-9,12,14H,10-11,13H2,2H3,(H,24,28)
InChIKeyGFEYPAUAOLYSHY-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.28
Rot. Bonds5

About 2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide

2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 167101693) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
PubChem CID167101693
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
SMILESC#Cc1nc(C(=O)NCCc2cccc(-c3cccc4c3CC(=O)N4C)c2)cs1
InChIInChI=1S/C23H19N3O2S/c1-3-21-25-19(14-29-21)23(28)24-11-10-15-6-4-7-16(12-15)17-8-5-9-20-18(17)13-22(27)26(20)2/h1,4-9,12,14H,10-11,13H2,2H3,(H,24,28)
InChIKeyGFEYPAUAOLYSHY-UHFFFAOYSA-N
XLogP3.28
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
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

2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 163387836
2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 169223162
2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 167101829
N-[2-(3-chlorophenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443636
3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
CID 63793372
N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]furan-2-carboxamide
CID 110788529
2-(1-methyl-2-oxo-3H-indol-5-yl)-N-(2-phenylethyl)acetamide
CID 110768281
2-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119798217
2-(3-methylanilino)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4030631
2-(1-methyl-5-oxo-4H-pyrazol-3-yl)-N-[2-(3-phenylphenyl)ethyl]acetamide
CID 75436734
N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 110795482
1-benzyl-3-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]urea
CID 110775797

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide (CID 167101693) is 2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide is C#Cc1nc(C(=O)NCCc2cccc(-c3cccc4c3CC(=O)N4C)c2)cs1.
What is the InChIKey of 2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GFEYPAUAOLYSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-3-21-25-19(14-29-21)23(28)24-11-10-15-6-4-7-16(12-15)17-8-5-9-20-18(17)13-22(27)26(20)2/h1,4-9,12,14H,10-11,13H2,2H3,(H,24,28).
What are the key properties of 2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?
2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167101693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).