CID 134787921

C21H27N3O2S — CID 134787921

IUPAC—
SMILESC[S+](=O)([O-])N1Cc2ccccc2CC2(CCCCN2Cc2ccncc2)C1
InChIInChI=1S/C21H27N3O2S/c1-27(25,26)24-16-20-7-3-2-6-19(20)14-21(17-24)10-4-5-13-23(21)15-18-8-11-22-12-9-18/h2-3,6-9,11-12H,4-5,10,13-17H2,1H3
InChIKeyKSAVVTWUCFMOFS-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.04
Rot. Bonds3

About CID 134787921

CID 134787921 (PubChem CID 134787921) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol.

Molecular Properties

Compound NameCID 134787921
PubChem CID134787921
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name—
SMILESC[S+](=O)([O-])N1Cc2ccccc2CC2(CCCCN2Cc2ccncc2)C1
InChIInChI=1S/C21H27N3O2S/c1-27(25,26)24-16-20-7-3-2-6-19(20)14-21(17-24)10-4-5-13-23(21)15-18-8-11-22-12-9-18/h2-3,6-9,11-12H,4-5,10,13-17H2,1H3
InChIKeyKSAVVTWUCFMOFS-UHFFFAOYSA-N
XLogP3.04
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.04
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 134788312
CID 134788312
1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone
CID 155900251
CID 134788656
CID 134788656
CID 134790562
CID 134790562
CID 134789907
CID 134789907
CID 134791192
CID 134791192
1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)ethanone
CID 134788273
[(5S)-1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl]-pyridin-4-ylmethanone
CID 95043573
cyclopentyl-[1'-(pyridin-3-ylmethyl)spiro[2,4-dihydroquinoline-3,2'-piperidine]-1-yl]methanone
CID 134789983
phenyl-[1'-(pyridin-3-ylmethyl)spiro[2,4-dihydroquinoline-3,2'-piperidine]-1-yl]methanone
CID 134791465
1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)propan-1-one
CID 134789096
2-(benzenesulfonyl)-1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]
CID 134791387

Frequently Asked Questions

What is the IUPAC name of CID 134787921?
The IUPAC name of CID 134787921 (CID 134787921) is not available.
What is the SMILES notation for CID 134787921?
The canonical SMILES for CID 134787921 is C[S+](=O)([O-])N1Cc2ccccc2CC2(CCCCN2Cc2ccncc2)C1.
What is the InChIKey of CID 134787921?
The InChIKey is KSAVVTWUCFMOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-27(25,26)24-16-20-7-3-2-6-19(20)14-21(17-24)10-4-5-13-23(21)15-18-8-11-22-12-9-18/h2-3,6-9,11-12H,4-5,10,13-17H2,1H3.
What are the key properties of CID 134787921?
CID 134787921 has a molecular weight of 385.53 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787921 is sourced from PubChem (CID 134787921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).