CID 134788312

C21H27N3O2S — CID 134788312

IUPAC—
SMILESC[S+](=O)([O-])N1Cc2ccccc2CC2(CCCN(Cc3ccncc3)C2)C1
InChIInChI=1S/C21H27N3O2S/c1-27(25,26)24-15-20-6-3-2-5-19(20)13-21(17-24)9-4-12-23(16-21)14-18-7-10-22-11-8-18/h2-3,5-8,10-11H,4,9,12-17H2,1H3
InChIKeyXGUKGVOVXNMCID-UHFFFAOYSA-N
MW385.53 g/mol
LogP2.90
Rot. Bonds3

About CID 134788312

CID 134788312 (PubChem CID 134788312) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol.

Molecular Properties

Compound NameCID 134788312
PubChem CID134788312
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name—
SMILESC[S+](=O)([O-])N1Cc2ccccc2CC2(CCCN(Cc3ccncc3)C2)C1
InChIInChI=1S/C21H27N3O2S/c1-27(25,26)24-15-20-6-3-2-5-19(20)13-21(17-24)9-4-12-23(16-21)14-18-7-10-22-11-8-18/h2-3,5-8,10-11H,4,9,12-17H2,1H3
InChIKeyXGUKGVOVXNMCID-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
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 134787921
CID 134787921
CID 134789135
CID 134789135
1-[1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butan-1-one
CID 134787226
CID 134790612
CID 134790612
1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 134789298
1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone
CID 155900251
(2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one
CID 134789678
3-methyl-1-(pyridin-4-ylmethyl)piperidin-3-ol
CID 70987405
(5S)-2-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane
CID 97483918
3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 56863920
(3S)-N,N,3-trimethyl-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 124989292
CID 134789907
CID 134789907

Frequently Asked Questions

What is the IUPAC name of CID 134788312?
The IUPAC name of CID 134788312 (CID 134788312) is not available.
What is the SMILES notation for CID 134788312?
The canonical SMILES for CID 134788312 is C[S+](=O)([O-])N1Cc2ccccc2CC2(CCCN(Cc3ccncc3)C2)C1.
What is the InChIKey of CID 134788312?
The InChIKey is XGUKGVOVXNMCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-27(25,26)24-15-20-6-3-2-5-19(20)13-21(17-24)9-4-12-23(16-21)14-18-7-10-22-11-8-18/h2-3,5-8,10-11H,4,9,12-17H2,1H3.
What are the key properties of CID 134788312?
CID 134788312 has a molecular weight of 385.53 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788312 is sourced from PubChem (CID 134788312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).