N-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide

C25H22ClN3OS — CID 46357705

IUPACN-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSc1nc2ccccc2nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3OS/c1-29(16-19-7-3-2-4-8-19)24(30)17-31-25-23(15-18-11-13-20(26)14-12-18)27-21-9-5-6-10-22(21)28-25/h2-14H,15-17H2,1H3
InChIKeyFDKCJFVVOMBXLR-UHFFFAOYSA-N
MW447.99 g/mol
LogP5.62
Rot. Bonds7

About N-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide

N-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide (PubChem CID 46357705) has the molecular formula C25H22ClN3OS and a molecular weight of 447.99 g/mol. Its IUPAC name is N-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide
PubChem CID46357705
Molecular FormulaC25H22ClN3OS
Molecular Weight447.99 g/mol
Exact Mass447.12
IUPAC NameN-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSc1nc2ccccc2nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3OS/c1-29(16-19-7-3-2-4-8-19)24(30)17-31-25-23(15-18-11-13-20(26)14-12-18)27-21-9-5-6-10-22(21)28-25/h2-14H,15-17H2,1H3
InChIKeyFDKCJFVVOMBXLR-UHFFFAOYSA-N
XLogP5.62
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.99
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 46357720
N,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide
CID 3641810
N-(4-fluorophenyl)-N-methyl-2-[3-[(4-methylphenyl)methyl]quinoxalin-2-yl]sulfanylacetamide
CID 46357625
N-benzyl-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide
CID 7963506
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16513944
N-[(4-chlorophenyl)methyl]-N-methyl-2-methylsulfanylacetamide
CID 112790205
N-[(4-chlorophenyl)methyl]-N-methyl-3,3-diphenylpropanamide
CID 43909696
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-methylacetamide
CID 2707132
2-(3-benzylquinoxalin-2-yl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 46357656
N-benzyl-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2531105
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 7977956
3-amino-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 39246978

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide (CID 46357705) is N-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide is CN(Cc1ccccc1)C(=O)CSc1nc2ccccc2nc1Cc1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is FDKCJFVVOMBXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3OS/c1-29(16-19-7-3-2-4-8-19)24(30)17-31-25-23(15-18-11-13-20(26)14-12-18)27-21-9-5-6-10-22(21)28-25/h2-14H,15-17H2,1H3.
What are the key properties of N-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide?
N-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 447.99 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 46357705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).