CID 134789278

C17H19N3O3S — CID 134789278

IUPAC—
SMILESO=[S+]1([O-])NC2(CCN(Cc3ccccc3)C2)COc2ccncc21
InChIInChI=1S/C17H19N3O3S/c21-24(22)16-10-18-8-6-15(16)23-13-17(19-24)7-9-20(12-17)11-14-4-2-1-3-5-14/h1-6,8,10H,7,9,11-13H2,(H-,19,21,22)
InChIKeyBQWHZCPRTBLQCN-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.61
Rot. Bonds2

About CID 134789278

CID 134789278 (PubChem CID 134789278) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol.

Molecular Properties

Compound NameCID 134789278
PubChem CID134789278
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name—
SMILESO=[S+]1([O-])NC2(CCN(Cc3ccccc3)C2)COc2ccncc21
InChIInChI=1S/C17H19N3O3S/c21-24(22)16-10-18-8-6-15(16)23-13-17(19-24)7-9-20(12-17)11-14-4-2-1-3-5-14/h1-6,8,10H,7,9,11-13H2,(H-,19,21,22)
InChIKeyBQWHZCPRTBLQCN-UHFFFAOYSA-N
XLogP1.61
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 134789387
CID 134789387
CID 134793474
CID 134793474
7-benzyl-1,7-diazaspiro[4.4]nonan-2-one
CID 83823846
CID 134794165
CID 134794165
CID 134793011
CID 134793011
CID 134792088
CID 134792088
1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
CID 134795208
[3-(dimethylamino)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 117012382
4-(1-benzyl-3-fluoropyrrolidin-3-yl)pyridine
CID 121205306
1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one
CID 134793162
2-benzyl-2,6-diazaspiro[4.5]decan-9-one
CID 22291215
1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one
CID 134793510

Frequently Asked Questions

What is the IUPAC name of CID 134789278?
The IUPAC name of CID 134789278 (CID 134789278) is not available.
What is the SMILES notation for CID 134789278?
The canonical SMILES for CID 134789278 is O=[S+]1([O-])NC2(CCN(Cc3ccccc3)C2)COc2ccncc21.
What is the InChIKey of CID 134789278?
The InChIKey is BQWHZCPRTBLQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c21-24(22)16-10-18-8-6-15(16)23-13-17(19-24)7-9-20(12-17)11-14-4-2-1-3-5-14/h1-6,8,10H,7,9,11-13H2,(H-,19,21,22).
What are the key properties of CID 134789278?
CID 134789278 has a molecular weight of 345.42 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789278 is sourced from PubChem (CID 134789278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).