N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide

C27H27N5O4S — CID 143442710

IUPACN-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NSc2cccc(NC(=O)C3CCCO3)c2)cc(OC)c1
InChIInChI=1S/C27H27N5O4S/c1-34-19-13-18(14-20(16-19)35-2)28-25-26(31-23-10-4-3-9-22(23)30-25)32-37-21-8-5-7-17(15-21)29-27(33)24-11-6-12-36-24/h3-5,7-10,13-16,24H,6,11-12H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)
InChIKeyLVIYJYGLONCZBY-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.63
Rot. Bonds9

About N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide

N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide (PubChem CID 143442710) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide
PubChem CID143442710
Molecular FormulaC27H27N5O4S
Molecular Weight517.61 g/mol
Exact Mass517.18
IUPAC NameN-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NSc2cccc(NC(=O)C3CCCO3)c2)cc(OC)c1
InChIInChI=1S/C27H27N5O4S/c1-34-19-13-18(14-20(16-19)35-2)28-25-26(31-23-10-4-3-9-22(23)30-25)32-37-21-8-5-7-17(15-21)29-27(33)24-11-6-12-36-24/h3-5,7-10,13-16,24H,6,11-12H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)
InChIKeyLVIYJYGLONCZBY-UHFFFAOYSA-N
XLogP5.63
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(3-methoxyphenyl)oxolane-2-carboxamide
CID 898392
2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide
CID 145495741
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide
CID 143442969
2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide
CID 145495869
2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine
CID 145495859
(2S)-N-(3,5-dimethoxyphenyl)oxolane-2-carboxamide
CID 9096652
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane
CID 143628544
N-[6-(3-methoxyanilino)pyridazin-3-yl]oxolane-2-carboxamide
CID 113048185
(2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 57448471
(2S)-N-(3-cyclopentyloxyphenyl)oxolane-2-carboxamide
CID 38405594
(2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 66617453

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide (CID 143442710) is N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide is COc1cc(Nc2nc3ccccc3nc2NSc2cccc(NC(=O)C3CCCO3)c2)cc(OC)c1.
What is the InChIKey of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide?
The InChIKey is LVIYJYGLONCZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-34-19-13-18(14-20(16-19)35-2)28-25-26(31-23-10-4-3-9-22(23)30-25)32-37-21-8-5-7-17(15-21)29-27(33)24-11-6-12-36-24/h3-5,7-10,13-16,24H,6,11-12H2,1-2H3,(H,28,30)(H,29,33)(H,31,32).
What are the key properties of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide?
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide is sourced from PubChem (CID 143442710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).