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

C24H31N3O2S — CID 20967543

IUPACN-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCCCCCCNC(=O)c1ccc2c(c1)NC(=O)C(CSCc1ccc(C)cc1)N2
InChIInChI=1S/C24H31N3O2S/c1-3-4-5-6-13-25-23(28)19-11-12-20-21(14-19)27-24(29)22(26-20)16-30-15-18-9-7-17(2)8-10-18/h7-12,14,22,26H,3-6,13,15-16H2,1-2H3,(H,25,28)(H,27,29)
InChIKeyVXMHFEKYRCPNBR-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.97
Rot. Bonds10

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

N-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 20967543) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID20967543
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC NameN-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCCCCCCNC(=O)c1ccc2c(c1)NC(=O)C(CSCc1ccc(C)cc1)N2
InChIInChI=1S/C24H31N3O2S/c1-3-4-5-6-13-25-23(28)19-11-12-20-21(14-19)27-24(29)22(26-20)16-30-15-18-9-7-17(2)8-10-18/h7-12,14,22,26H,3-6,13,15-16H2,1-2H3,(H,25,28)(H,27,29)
InChIKeyVXMHFEKYRCPNBR-UHFFFAOYSA-N
XLogP4.97
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(4-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 126479997
(2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 98363710
2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23734718
2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20967292
2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20970650
7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 23882486
N-[(4-methoxyphenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23768568
(2R)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92695881
N-butyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51155062
N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23850373
N-hexyl-3,4-dimethylbenzamide
CID 4523484
N-hexyl-2-oxo-1,3-dihydroindole-5-carboxamide
CID 108784631

Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of N-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (CID 20967543) is N-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for N-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is CCCCCCNC(=O)c1ccc2c(c1)NC(=O)C(CSCc1ccc(C)cc1)N2.
What is the InChIKey of N-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is VXMHFEKYRCPNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-3-4-5-6-13-25-23(28)19-11-12-20-21(14-19)27-24(29)22(26-20)16-30-15-18-9-7-17(2)8-10-18/h7-12,14,22,26H,3-6,13,15-16H2,1-2H3,(H,25,28)(H,27,29).
What are the key properties of N-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
N-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 425.60 g/mol, XLogP of 4.97, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 20967543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).