CID 134791192

C23H28N2O4S — CID 134791192

IUPAC—
SMILESCOc1ccc(CC(=O)N2Cc3ccccc3CC23CCCN([S+](C)(=O)[O-])C3)cc1
InChIInChI=1S/C23H28N2O4S/c1-29-21-10-8-18(9-11-21)14-22(26)25-16-20-7-4-3-6-19(20)15-23(25)12-5-13-24(17-23)30(2,27)28/h3-4,6-11H,5,12-17H2,1-2H3
InChIKeyHZFKQQYRHHQEAT-UHFFFAOYSA-N
MW428.55 g/mol
LogP2.83
Rot. Bonds4

About CID 134791192

CID 134791192 (PubChem CID 134791192) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol.

Molecular Properties

Compound NameCID 134791192
PubChem CID134791192
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name—
SMILESCOc1ccc(CC(=O)N2Cc3ccccc3CC23CCCN([S+](C)(=O)[O-])C3)cc1
InChIInChI=1S/C23H28N2O4S/c1-29-21-10-8-18(9-11-21)14-22(26)25-16-20-7-4-3-6-19(20)15-23(25)12-5-13-24(17-23)30(2,27)28/h3-4,6-11H,5,12-17H2,1-2H3
InChIKeyHZFKQQYRHHQEAT-UHFFFAOYSA-N
XLogP2.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 134789907
CID 134789907
2-(4-methoxyphenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)ethanone
CID 134788121
CID 134790562
CID 134790562
1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133873
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 669074
(6R)-8-[2-(4-methoxyphenyl)acetyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
CID 97398658
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone
CID 744395
2-amino-1-(1'-benzoylspiro[1,4-dihydroisoquinoline-3,3'-piperidine]-2-yl)ethanone
CID 134787447
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
CID 134788312
CID 134788312

Frequently Asked Questions

What is the IUPAC name of CID 134791192?
The IUPAC name of CID 134791192 (CID 134791192) is not available.
What is the SMILES notation for CID 134791192?
The canonical SMILES for CID 134791192 is COc1ccc(CC(=O)N2Cc3ccccc3CC23CCCN([S+](C)(=O)[O-])C3)cc1.
What is the InChIKey of CID 134791192?
The InChIKey is HZFKQQYRHHQEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-29-21-10-8-18(9-11-21)14-22(26)25-16-20-7-4-3-6-19(20)15-23(25)12-5-13-24(17-23)30(2,27)28/h3-4,6-11H,5,12-17H2,1-2H3.
What are the key properties of CID 134791192?
CID 134791192 has a molecular weight of 428.55 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134791192 is sourced from PubChem (CID 134791192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).