5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one

C38H43N6O8S2+ — CID 161119931

IUPAC5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one
SMILESCc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2[nH]cc[n+](=O)c2c1.Cc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2ncc(=O)[nH]c2c1
InChIInChI=1S/C19H21N3O4S.C19H22N3O4S/c1-11-18(12(2)26-22-11)14-7-15-19(20-9-17(23)21-15)16(8-14)27(24,25)10-13-5-3-4-6-13;1-12-18(13(2)26-21-12)15-9-16-19(20-7-8-22(16)23)17(10-15)27(24,25)11-14-5-3-4-6-14/h7-9,13H,3-6,10H2,1-2H3,(H,21,23);7-10,14H,3-6,11H2,1-2H3,(H,20,23)/q;+1
InChIKeyLETAGKAYIPRQCX-UHFFFAOYSA-N
MW775.93 g/mol
LogP6.48
Rot. Bonds8

About 5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one

5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one (PubChem CID 161119931) has the molecular formula C38H43N6O8S2+ and a molecular weight of 775.93 g/mol. Its IUPAC name is 5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one
PubChem CID161119931
Molecular FormulaC38H43N6O8S2+
Molecular Weight775.93 g/mol
Exact Mass775.26
IUPAC Name5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one
SMILESCc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2[nH]cc[n+](=O)c2c1.Cc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2ncc(=O)[nH]c2c1
InChIInChI=1S/C19H21N3O4S.C19H22N3O4S/c1-11-18(12(2)26-22-11)14-7-15-19(20-9-17(23)21-15)16(8-14)27(24,25)10-13-5-3-4-6-13;1-12-18(13(2)26-21-12)15-9-16-19(20-7-8-22(16)23)17(10-15)27(24,25)11-14-5-3-4-6-14/h7-9,13H,3-6,10H2,1-2H3,(H,21,23);7-10,14H,3-6,11H2,1-2H3,(H,20,23)/q;+1
InChIKeyLETAGKAYIPRQCX-UHFFFAOYSA-N
XLogP6.48
TPSA204.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.93
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one with MolForge

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Related Compounds

[4-(cyclopentylmethylsulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]methanol
CID 158140170
4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine
CID 146801414
4-[5-(cyclopropylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
CID 153079461
7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
CID 159291371
N-cyclopentyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethylamino)-1H-benzimidazole-4-sulfonamide
CID 86282834
4-[(cyclopentylamino)methylsulfonyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-1H-benzimidazol-2-amine
CID 149428185
N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylamino)-2-oxo-1H-quinoline-5-sulfonamide
CID 118094016
N-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide
CID 118094082
N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-2-oxo-1H-quinoline-5-sulfonamide
CID 118093993
N-cyclopentyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxybenzenesulfonamide
CID 53054200
2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid
CID 118059501
4-(11-ethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole
CID 140959607

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one?
The IUPAC name of 5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one (CID 161119931) is 5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one.
What is the SMILES notation for 5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one?
The canonical SMILES for 5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one is Cc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2[nH]cc[n+](=O)c2c1.Cc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2ncc(=O)[nH]c2c1.
What is the InChIKey of 5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one?
The InChIKey is LETAGKAYIPRQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S.C19H22N3O4S/c1-11-18(12(2)26-22-11)14-7-15-19(20-9-17(23)21-15)16(8-14)27(24,25)10-13-5-3-4-6-13;1-12-18(13(2)26-21-12)15-9-16-19(20-7-8-22(16)23)17(10-15)27(24,25)11-14-5-3-4-6-14/h7-9,13H,3-6,10H2,1-2H3,(H,21,23);7-10,14H,3-6,11H2,1-2H3,(H,20,23)/q;+1.
What are the key properties of 5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one?
5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one has a molecular weight of 775.93 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one is sourced from PubChem (CID 161119931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).