2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide

C23H19N3OS — CID 167101829

IUPAC2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
SMILESC#Cc1nc(C(=O)NCCc2ccc(-c3cccc4c3ccn4C)cc2)cs1
InChIInChI=1S/C23H19N3OS/c1-3-22-25-20(15-28-22)23(27)24-13-11-16-7-9-17(10-8-16)18-5-4-6-21-19(18)12-14-26(21)2/h1,4-10,12,14-15H,11,13H2,2H3,(H,24,27)
InChIKeyDHDCSWKFDOLEPI-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.26
Rot. Bonds5

About 2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide

2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 167101829) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
PubChem CID167101829
Molecular FormulaC23H19N3OS
Molecular Weight385.49 g/mol
Exact Mass385.12
IUPAC Name2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
SMILESC#Cc1nc(C(=O)NCCc2ccc(-c3cccc4c3ccn4C)cc2)cs1
InChIInChI=1S/C23H19N3OS/c1-3-22-25-20(15-28-22)23(27)24-13-11-16-7-9-17(10-8-16)18-5-4-6-21-19(18)12-14-26(21)2/h1,4-10,12,14-15H,11,13H2,2H3,(H,24,27)
InChIKeyDHDCSWKFDOLEPI-UHFFFAOYSA-N
XLogP4.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.26
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-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 167101693
2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 169223162
1-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]indole-4-carboxamide
CID 71704096
N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 99982931
2-(4-methylanilino)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3978833
N-[2-(3-chlorophenyl)ethyl]-1-methylindole-4-carboxamide
CID 112529597
2-(2-aminoethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120633662
1-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]imidazole-4-carboxamide
CID 122156292
2-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 110474082
2-[(2-phenylacetyl)amino]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 84555769
2-(3-methylanilino)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4030631

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide (CID 167101829) is 2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide is C#Cc1nc(C(=O)NCCc2ccc(-c3cccc4c3ccn4C)cc2)cs1.
What is the InChIKey of 2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DHDCSWKFDOLEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS/c1-3-22-25-20(15-28-22)23(27)24-13-11-16-7-9-17(10-8-16)18-5-4-6-21-19(18)12-14-26(21)2/h1,4-10,12,14-15H,11,13H2,2H3,(H,24,27).
What are the key properties of 2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?
2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 4.26, 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-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167101829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).