CID 134790562

C21H26N2O3S — CID 134790562

IUPAC—
SMILESCOc1ccc(CN2CCCC23Cc2ccccc2N([S+](C)(=O)[O-])C3)cc1
InChIInChI=1S/C21H26N2O3S/c1-26-19-10-8-17(9-11-19)15-22-13-5-12-21(22)14-18-6-3-4-7-20(18)23(16-21)27(2,24)25/h3-4,6-11H,5,12-16H2,1-2H3
InChIKeyDXUHTZAKFOVRRM-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.27
Rot. Bonds4

About CID 134790562

CID 134790562 (PubChem CID 134790562) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol.

Molecular Properties

Compound NameCID 134790562
PubChem CID134790562
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name—
SMILESCOc1ccc(CN2CCCC23Cc2ccccc2N([S+](C)(=O)[O-])C3)cc1
InChIInChI=1S/C21H26N2O3S/c1-26-19-10-8-17(9-11-19)15-22-13-5-12-21(22)14-18-6-3-4-7-20(18)23(16-21)27(2,24)25/h3-4,6-11H,5,12-16H2,1-2H3
InChIKeyDXUHTZAKFOVRRM-UHFFFAOYSA-N
XLogP3.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.27
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 134791192
CID 134791192
CID 134787921
CID 134787921
CID 134789135
CID 134789135
8-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decane
CID 97372599
(3R)-1-benzyl-3-(4-methoxyphenyl)piperidin-3-ol
CID 92976626
1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone
CID 155900251
cyclopentyl-[1'-(pyridin-3-ylmethyl)spiro[2,4-dihydroquinoline-3,2'-piperidine]-1-yl]methanone
CID 134789983
CID 134788312
CID 134788312
1'-[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]
CID 15163149
1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336787
3-benzyl-9-[(4-methoxyphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134794834
2-methyl-1-[1-[(4-phenylphenyl)methyl]-1,7-diazaspiro[4.4]nonan-7-yl]propan-1-one
CID 131650091

Frequently Asked Questions

What is the IUPAC name of CID 134790562?
The IUPAC name of CID 134790562 (CID 134790562) is not available.
What is the SMILES notation for CID 134790562?
The canonical SMILES for CID 134790562 is COc1ccc(CN2CCCC23Cc2ccccc2N([S+](C)(=O)[O-])C3)cc1.
What is the InChIKey of CID 134790562?
The InChIKey is DXUHTZAKFOVRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-26-19-10-8-17(9-11-19)15-22-13-5-12-21(22)14-18-6-3-4-7-20(18)23(16-21)27(2,24)25/h3-4,6-11H,5,12-16H2,1-2H3.
What are the key properties of CID 134790562?
CID 134790562 has a molecular weight of 386.52 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790562 is sourced from PubChem (CID 134790562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).