2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

C22H26ClN3O2S — CID 23734718

IUPAC2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)NC(=O)C(CSCc1cccc(Cl)c1)N2
InChIInChI=1S/C22H26ClN3O2S/c1-14(2)8-9-24-21(27)16-6-7-18-19(11-16)26-22(28)20(25-18)13-29-12-15-4-3-5-17(23)10-15/h3-7,10-11,14,20,25H,8-9,12-13H2,1-2H3,(H,24,27)(H,26,28)
InChIKeyLLKISGXULHOBEI-UHFFFAOYSA-N
MW431.99 g/mol
LogP4.78
Rot. Bonds8

About 2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 23734718) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID23734718
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)NC(=O)C(CSCc1cccc(Cl)c1)N2
InChIInChI=1S/C22H26ClN3O2S/c1-14(2)8-9-24-21(27)16-6-7-18-19(11-16)26-22(28)20(25-18)13-29-12-15-4-3-5-17(23)10-15/h3-7,10-11,14,20,25H,8-9,12-13H2,1-2H3,(H,24,27)(H,26,28)
InChIKeyLLKISGXULHOBEI-UHFFFAOYSA-N
XLogP4.78
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide with MolForge

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Related Compounds

N-butyl-2-[(4-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 126479997
2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20970650
N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20967290
(2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 975592
N-[2-(3-chlorophenyl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 110682823
7-chloro-3-(2-methylpropyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 79290502
N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 126479889
(2S)-2-benzyl-N-hydroxy-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 16660851
2-(2-methylpropyl)-3-oxo-N-(1-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 22427152
1-N-[2-(3-chlorophenyl)ethyl]-4-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043911
N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119495488
(2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92698516

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (CID 23734718) is 2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is CC(C)CCNC(=O)c1ccc2c(c1)NC(=O)C(CSCc1cccc(Cl)c1)N2.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is LLKISGXULHOBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-14(2)8-9-24-21(27)16-6-7-18-19(11-16)26-22(28)20(25-18)13-29-12-15-4-3-5-17(23)10-15/h3-7,10-11,14,20,25H,8-9,12-13H2,1-2H3,(H,24,27)(H,26,28).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 431.99 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 23734718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).