2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide

C26H21ClFN5O2S — CID 58011984

IUPAC2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide
SMILESCC(NC(=O)Cn1nc(-c2ccc(Cl)s2)n(Cc2ccccc2F)c1=O)c1nccc2ccccc12
InChIInChI=1S/C26H21ClFN5O2S/c1-16(24-19-8-4-2-6-17(19)12-13-29-24)30-23(34)15-33-26(35)32(14-18-7-3-5-9-20(18)28)25(31-33)21-10-11-22(27)36-21/h2-13,16H,14-15H2,1H3,(H,30,34)
InChIKeyHORBUPYTJYJXDO-UHFFFAOYSA-N
MW522.01 g/mol
LogP5.04
Rot. Bonds7

About 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide

2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide (PubChem CID 58011984) has the molecular formula C26H21ClFN5O2S and a molecular weight of 522.01 g/mol. Its IUPAC name is 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide
PubChem CID58011984
Molecular FormulaC26H21ClFN5O2S
Molecular Weight522.01 g/mol
Exact Mass521.11
IUPAC Name2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide
SMILESCC(NC(=O)Cn1nc(-c2ccc(Cl)s2)n(Cc2ccccc2F)c1=O)c1nccc2ccccc12
InChIInChI=1S/C26H21ClFN5O2S/c1-16(24-19-8-4-2-6-17(19)12-13-29-24)30-23(34)15-33-26(35)32(14-18-7-3-5-9-20(18)28)25(31-33)21-10-11-22(27)36-21/h2-13,16H,14-15H2,1H3,(H,30,34)
InChIKeyHORBUPYTJYJXDO-UHFFFAOYSA-N
XLogP5.04
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.01
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one
CID 158433376
2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58012117
5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one
CID 160844188
2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58012014
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58011685
(2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 69074116
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]acetamide
CID 58012049
2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58011665
2-[3-(4-chloro-2-methylphenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58011644
2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 23601569
1-[(2-fluorophenyl)methyl]-2-oxo-N-[(1R)-1-phenylethyl]-1,8-naphthyridine-3-carboxamide
CID 7620990
N-[1-(2-chlorophenyl)propan-2-yl]-2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 166241134

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide?
The IUPAC name of 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide (CID 58011984) is 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide?
The canonical SMILES for 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide is CC(NC(=O)Cn1nc(-c2ccc(Cl)s2)n(Cc2ccccc2F)c1=O)c1nccc2ccccc12.
What is the InChIKey of 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide?
The InChIKey is HORBUPYTJYJXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O2S/c1-16(24-19-8-4-2-6-17(19)12-13-29-24)30-23(34)15-33-26(35)32(14-18-7-3-5-9-20(18)28)25(31-33)21-10-11-22(27)36-21/h2-13,16H,14-15H2,1H3,(H,30,34).
What are the key properties of 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide?
2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide has a molecular weight of 522.01 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide is sourced from PubChem (CID 58011984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).