N-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide

C25H26N4O6S2 — CID 91276864

IUPACN-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide
SMILESCOc1ccc2nccc([C@@H]3CN(CCCNS(=O)(=O)c4ccc5c(c4)NCC(=O)CS5)C(=O)O3)c2c1
InChIInChI=1S/C25H26N4O6S2/c1-34-17-3-5-21-20(11-17)19(7-9-26-21)23-14-29(25(31)35-23)10-2-8-28-37(32,33)18-4-6-24-22(12-18)27-13-16(30)15-36-24/h3-7,9,11-12,23,27-28H,2,8,10,13-15H2,1H3/t23-/m0/s1
InChIKeyPXWXXFMAUZVENI-QHCPKHFHSA-N
MW542.64 g/mol
LogP3.19
Rot. Bonds8

About N-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide

N-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide (PubChem CID 91276864) has the molecular formula C25H26N4O6S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide
PubChem CID91276864
Molecular FormulaC25H26N4O6S2
Molecular Weight542.64 g/mol
Exact Mass542.13
IUPAC NameN-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide
SMILESCOc1ccc2nccc([C@@H]3CN(CCCNS(=O)(=O)c4ccc5c(c4)NCC(=O)CS5)C(=O)O3)c2c1
InChIInChI=1S/C25H26N4O6S2/c1-34-17-3-5-21-20(11-17)19(7-9-26-21)23-14-29(25(31)35-23)10-2-8-28-37(32,33)18-4-6-24-22(12-18)27-13-16(30)15-36-24/h3-7,9,11-12,23,27-28H,2,8,10,13-15H2,1H3/t23-/m0/s1
InChIKeyPXWXXFMAUZVENI-QHCPKHFHSA-N
XLogP3.19
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-(6-methoxyquinolin-4-yl)-3-[3-(methylamino)propyl]-1,3-oxazolidin-2-one
CID 68839809
(5R)-3-[3-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]propyl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one
CID 10026715
5-[[[1-(6-methoxyquinolin-4-yl)pyrrolidin-3-yl]amino]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66954550
6-methoxy-4-(4-methylpiperazin-2-yl)quinoline
CID 82665396
N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 11283942
N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide
CID 126458806
(3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione
CID 10556451
N-[2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)ethyl]benzenesulfonamide
CID 110707155
N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935436
3,4-dimethoxy-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]benzenesulfonamide
CID 110719319
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide
CID 170909423

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide (CID 91276864) is N-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide is COc1ccc2nccc([C@@H]3CN(CCCNS(=O)(=O)c4ccc5c(c4)NCC(=O)CS5)C(=O)O3)c2c1.
What is the InChIKey of N-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is PXWXXFMAUZVENI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N4O6S2/c1-34-17-3-5-21-20(11-17)19(7-9-26-21)23-14-29(25(31)35-23)10-2-8-28-37(32,33)18-4-6-24-22(12-18)27-13-16(30)15-36-24/h3-7,9,11-12,23,27-28H,2,8,10,13-15H2,1H3/t23-/m0/s1.
What are the key properties of N-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide?
N-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 542.64 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R)-5-(6-methoxyquinolin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-3-oxo-4,5-dihydro-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 91276864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).