3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide

C23H19N3OS — CID 170014783

IUPAC3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCCS2)cc1)c1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C23H19N3OS/c27-23(25-21-10-12-22(13-11-21)26-15-4-16-28-26)19-6-3-5-18(17-19)8-9-20-7-1-2-14-24-20/h1-3,5-7,10-14,17H,4,15-16H2,(H,25,27)
InChIKeyGZJWFHDHVTWEIP-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.59
Rot. Bonds3

About 3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide

3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide (PubChem CID 170014783) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide
PubChem CID170014783
Molecular FormulaC23H19N3OS
Molecular Weight385.49 g/mol
Exact Mass385.12
IUPAC Name3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCCS2)cc1)c1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C23H19N3OS/c27-23(25-21-10-12-22(13-11-21)26-15-4-16-28-26)19-6-3-5-18(17-19)8-9-20-7-1-2-14-24-20/h1-3,5-7,10-14,17H,4,15-16H2,(H,25,27)
InChIKeyGZJWFHDHVTWEIP-UHFFFAOYSA-N
XLogP4.59
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide
CID 168817074
4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
4-(5-hydroxy-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 168957716
3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55987614
4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 168957732
N-[3-methyl-5-(2-pyridin-2-ylethynyl)phenyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 168957701
3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55718669
3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 46554106
3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 31404296
N-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 134053142
4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18292955
methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate
CID 168957709

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide?
The IUPAC name of 3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide (CID 170014783) is 3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide?
The canonical SMILES for 3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide is O=C(Nc1ccc(N2CCCS2)cc1)c1cccc(C#Cc2ccccn2)c1.
What is the InChIKey of 3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide?
The InChIKey is GZJWFHDHVTWEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS/c27-23(25-21-10-12-22(13-11-21)26-15-4-16-28-26)19-6-3-5-18(17-19)8-9-20-7-1-2-14-24-20/h1-3,5-7,10-14,17H,4,15-16H2,(H,25,27).
What are the key properties of 3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide?
3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide has a molecular weight of 385.49 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide is sourced from PubChem (CID 170014783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).