CID 134794368

C17H18N2O4S2 — CID 134794368

IUPAC—
SMILESO=C1NC2(CCCN([S+](=O)([O-])c3ccsc3)C2)COc2ccccc21
InChIInChI=1S/C17H18N2O4S2/c20-16-14-4-1-2-5-15(14)23-12-17(18-16)7-3-8-19(11-17)25(21,22)13-6-9-24-10-13/h1-2,4-6,9-10H,3,7-8,11-12H2,(H-,18,20,21,22)
InChIKeyJJCZJRAHKBKJAM-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.31
Rot. Bonds2

About CID 134794368

CID 134794368 (PubChem CID 134794368) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol.

Molecular Properties

Compound NameCID 134794368
PubChem CID134794368
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Name—
SMILESO=C1NC2(CCCN([S+](=O)([O-])c3ccsc3)C2)COc2ccccc21
InChIInChI=1S/C17H18N2O4S2/c20-16-14-4-1-2-5-15(14)23-12-17(18-16)7-3-8-19(11-17)25(21,22)13-6-9-24-10-13/h1-2,4-6,9-10H,3,7-8,11-12H2,(H-,18,20,21,22)
InChIKeyJJCZJRAHKBKJAM-UHFFFAOYSA-N
XLogP2.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one
CID 134793510
1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
CID 134794243
CID 134791660
CID 134791660
CID 134790905
CID 134790905
1'-(cyclopentanecarbonyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
CID 134795741
1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
CID 134794729
1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
CID 134795208
1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
CID 134794713
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 95799880
spiro[2,4-dihydrochromene-3,5'-pyrrolidine]-2'-one
CID 10560073
(3S)-1'-(pyridine-2-carbonyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92576146

Frequently Asked Questions

What is the IUPAC name of CID 134794368?
The IUPAC name of CID 134794368 (CID 134794368) is not available.
What is the SMILES notation for CID 134794368?
The canonical SMILES for CID 134794368 is O=C1NC2(CCCN([S+](=O)([O-])c3ccsc3)C2)COc2ccccc21.
What is the InChIKey of CID 134794368?
The InChIKey is JJCZJRAHKBKJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c20-16-14-4-1-2-5-15(14)23-12-17(18-16)7-3-8-19(11-17)25(21,22)13-6-9-24-10-13/h1-2,4-6,9-10H,3,7-8,11-12H2,(H-,18,20,21,22).
What are the key properties of CID 134794368?
CID 134794368 has a molecular weight of 378.48 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134794368 is sourced from PubChem (CID 134794368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).