CID 134788656

C22H28N2O2S — CID 134788656

IUPAC—
SMILESCCCN1CCCC12Cc1ccccc1CN([S+](=O)([O-])c1ccccc1)C2
InChIInChI=1S/C22H28N2O2S/c1-2-14-23-15-8-13-22(23)16-19-9-6-7-10-20(19)17-24(18-22)27(25,26)21-11-4-3-5-12-21/h3-7,9-12H,2,8,13-18H2,1H3
InChIKeyGLDXXQVXBUTVFO-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.89
Rot. Bonds4

About CID 134788656

CID 134788656 (PubChem CID 134788656) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol.

Molecular Properties

Compound NameCID 134788656
PubChem CID134788656
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name—
SMILESCCCN1CCCC12Cc1ccccc1CN([S+](=O)([O-])c1ccccc1)C2
InChIInChI=1S/C22H28N2O2S/c1-2-14-23-15-8-13-22(23)16-19-9-6-7-10-20(19)17-24(18-22)27(25,26)21-11-4-3-5-12-21/h3-7,9-12H,2,8,13-18H2,1H3
InChIKeyGLDXXQVXBUTVFO-UHFFFAOYSA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 134790612
CID 134790612
1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)propan-1-one
CID 134789096
1'-propylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride
CID 23361033
CID 134787921
CID 134787921
2-(benzenesulfonyl)-1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]
CID 134791387
1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)ethanone
CID 134788273
5-propyl-5-azaspiro[3.4]octane
CID 131103663
CID 134789907
CID 134789907
CID 134788312
CID 134788312
5-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid
CID 134791043
(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-phenylmethanone
CID 155901303
CID 134790562
CID 134790562

Frequently Asked Questions

What is the IUPAC name of CID 134788656?
The IUPAC name of CID 134788656 (CID 134788656) is not available.
What is the SMILES notation for CID 134788656?
The canonical SMILES for CID 134788656 is CCCN1CCCC12Cc1ccccc1CN([S+](=O)([O-])c1ccccc1)C2.
What is the InChIKey of CID 134788656?
The InChIKey is GLDXXQVXBUTVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-2-14-23-15-8-13-22(23)16-19-9-6-7-10-20(19)17-24(18-22)27(25,26)21-11-4-3-5-12-21/h3-7,9-12H,2,8,13-18H2,1H3.
What are the key properties of CID 134788656?
CID 134788656 has a molecular weight of 384.55 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788656 is sourced from PubChem (CID 134788656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).