CID 134788719

C21H26N2O3S — CID 134788719

IUPAC—
SMILESC[S+](=O)([O-])NC1CC2(CCN(Cc3ccc(O)cc3)CC2)c2ccccc21
InChIInChI=1S/C21H26N2O3S/c1-27(25,26)22-20-14-21(19-5-3-2-4-18(19)20)10-12-23(13-11-21)15-16-6-8-17(24)9-7-16/h2-9,20H,10-15H2,1H3,(H2-,22,24,25,26)
InChIKeyBXDWKKZZRZNGPQ-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.14
Rot. Bonds4

About CID 134788719

CID 134788719 (PubChem CID 134788719) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol.

Molecular Properties

Compound NameCID 134788719
PubChem CID134788719
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name—
SMILESC[S+](=O)([O-])NC1CC2(CCN(Cc3ccc(O)cc3)CC2)c2ccccc21
InChIInChI=1S/C21H26N2O3S/c1-27(25,26)22-20-14-21(19-5-3-2-4-18(19)20)10-12-23(13-11-21)15-16-6-8-17(24)9-7-16/h2-9,20H,10-15H2,1H3,(H2-,22,24,25,26)
InChIKeyBXDWKKZZRZNGPQ-UHFFFAOYSA-N
XLogP3.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
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

2-[(1S)-1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylacetamide
CID 97375716
N-[1'-(9H-carbazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-pyridin-4-ylacetamide
CID 10481112
(1S)-1'-ethyl-N-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine
CID 97409634
1'-ethyl-N-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine
CID 131642536
N-cyclobutyl-2-[(1S)-1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375886
N-(cyclopropylmethyl)-2-[(1S)-1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375802
(1R)-N-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
CID 97400469
2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97376058
N-cyclobutyl-2-[(1R)-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375895
N-[(1R)-1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
CID 97400190
N-[1'-(cyclopropylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-(dimethylamino)acetamide
CID 134077715
N-(cyclopropylmethyl)-2-[(1R)-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375811

Frequently Asked Questions

What is the IUPAC name of CID 134788719?
The IUPAC name of CID 134788719 (CID 134788719) is not available.
What is the SMILES notation for CID 134788719?
The canonical SMILES for CID 134788719 is C[S+](=O)([O-])NC1CC2(CCN(Cc3ccc(O)cc3)CC2)c2ccccc21.
What is the InChIKey of CID 134788719?
The InChIKey is BXDWKKZZRZNGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-27(25,26)22-20-14-21(19-5-3-2-4-18(19)20)10-12-23(13-11-21)15-16-6-8-17(24)9-7-16/h2-9,20H,10-15H2,1H3,(H2-,22,24,25,26).
What are the key properties of CID 134788719?
CID 134788719 has a molecular weight of 386.52 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788719 is sourced from PubChem (CID 134788719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).