4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide

C25H29N3O3S — CID 46259566

IUPAC4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCCSCCC)cc2)c2ccccc21
InChIInChI=1S/C25H29N3O3S/c1-3-15-27-21-8-5-6-9-22(21)28(25(31)24(27)30)18-19-10-12-20(13-11-19)23(29)26-14-7-17-32-16-4-2/h3,5-6,8-13H,1,4,7,14-18H2,2H3,(H,26,29)
InChIKeyUAYMAXPPWGZSHM-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.66
Rot. Bonds11

About 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide

4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide (PubChem CID 46259566) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide
PubChem CID46259566
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCCSCCC)cc2)c2ccccc21
InChIInChI=1S/C25H29N3O3S/c1-3-15-27-21-8-5-6-9-22(21)28(25(31)24(27)30)18-19-10-12-20(13-11-19)23(29)26-14-7-17-32-16-4-2/h3,5-6,8-13H,1,4,7,14-18H2,2H3,(H,26,29)
InChIKeyUAYMAXPPWGZSHM-UHFFFAOYSA-N
XLogP3.66
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide
CID 46259571
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 50817147
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 50817079
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 50817177
1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione
CID 50817013
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 50815603
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 50815808
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide
CID 46375725
4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]-N-propylbenzamide
CID 46324669
N-[(4-ethylphenyl)methyl]-4-[(4-methyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide
CID 50815654
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92895115
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[(2-methylphenyl)methyl]benzamide
CID 50815789

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide?
The IUPAC name of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide (CID 46259566) is 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide.
What is the SMILES notation for 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide?
The canonical SMILES for 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide is C=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCCSCCC)cc2)c2ccccc21.
What is the InChIKey of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide?
The InChIKey is UAYMAXPPWGZSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-3-15-27-21-8-5-6-9-22(21)28(25(31)24(27)30)18-19-10-12-20(13-11-19)23(29)26-14-7-17-32-16-4-2/h3,5-6,8-13H,1,4,7,14-18H2,2H3,(H,26,29).
What are the key properties of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide?
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide has a molecular weight of 451.59 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide is sourced from PubChem (CID 46259566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).