N-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide

C27H27N3O2S — CID 46324801

IUPACN-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide
SMILESCSc1ccc(CNC(=O)c2ccc(Cn3c(=O)c(C)nc4cc(C)c(C)cc43)cc2)cc1
InChIInChI=1S/C27H27N3O2S/c1-17-13-24-25(14-18(17)2)30(27(32)19(3)29-24)16-21-5-9-22(10-6-21)26(31)28-15-20-7-11-23(33-4)12-8-20/h5-14H,15-16H2,1-4H3,(H,28,31)
InChIKeyCOPRHBXQRBIPIW-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.02
Rot. Bonds6

About N-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide

N-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide (PubChem CID 46324801) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide
PubChem CID46324801
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide
SMILESCSc1ccc(CNC(=O)c2ccc(Cn3c(=O)c(C)nc4cc(C)c(C)cc43)cc2)cc1
InChIInChI=1S/C27H27N3O2S/c1-17-13-24-25(14-18(17)2)30(27(32)19(3)29-24)16-21-5-9-22(10-6-21)26(31)28-15-20-7-11-23(33-4)12-8-20/h5-14H,15-16H2,1-4H3,(H,28,31)
InChIKeyCOPRHBXQRBIPIW-UHFFFAOYSA-N
XLogP5.02
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide with MolForge

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Related Compounds

1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide
CID 53058393
7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326315
N-[(3-chlorophenyl)methyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324645
1-ethyl-3-methyl-N-[(4-methylphenyl)methyl]-2-oxoquinoxaline-6-carboxamide
CID 9455424
N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324664
4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]-N-propylbenzamide
CID 46324669
3,6,7-trimethyl-1-[[4-(4-propylpiperazine-1-carbonyl)phenyl]methyl]quinoxalin-2-one
CID 46324759
1-benzyl-3-methyl-2-oxo-N-(thiophen-2-ylmethyl)quinoxaline-6-carboxamide
CID 53058343
1-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-3,6,7-trimethylquinoxalin-2-one
CID 46324746
1-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 53005123
N-[(4-methylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110784452
N-[(3-fluorophenyl)methyl]-3-(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)propanamide
CID 46324640

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide (CID 46324801) is N-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide is CSc1ccc(CNC(=O)c2ccc(Cn3c(=O)c(C)nc4cc(C)c(C)cc43)cc2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide?
The InChIKey is COPRHBXQRBIPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-17-13-24-25(14-18(17)2)30(27(32)19(3)29-24)16-21-5-9-22(10-6-21)26(31)28-15-20-7-11-23(33-4)12-8-20/h5-14H,15-16H2,1-4H3,(H,28,31).
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide?
N-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide has a molecular weight of 457.60 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide is sourced from PubChem (CID 46324801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).