CID 134788052

C17H18FN3O3S — CID 134788052

IUPAC—
SMILESO=[S+]1([O-])NC2(CCN(Cc3ccc(F)cc3)C2)COc2ncccc21
InChIInChI=1S/C17H18FN3O3S/c18-14-5-3-13(4-6-14)10-21-9-7-17(11-21)12-24-16-15(2-1-8-19-16)25(22,23)20-17/h1-6,8H,7,9-12H2,(H-,20,22,23)
InChIKeyBXNQKTDLZXJQES-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.75
Rot. Bonds2

About CID 134788052

CID 134788052 (PubChem CID 134788052) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol.

Molecular Properties

Compound NameCID 134788052
PubChem CID134788052
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name—
SMILESO=[S+]1([O-])NC2(CCN(Cc3ccc(F)cc3)C2)COc2ncccc21
InChIInChI=1S/C17H18FN3O3S/c18-14-5-3-13(4-6-14)10-21-9-7-17(11-21)12-24-16-15(2-1-8-19-16)25(22,23)20-17/h1-6,8H,7,9-12H2,(H-,20,22,23)
InChIKeyBXNQKTDLZXJQES-UHFFFAOYSA-N
XLogP1.75
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.75
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 134787086
CID 134787086
CID 134791107
CID 134791107
CID 134788245
CID 134788245
4-Benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
CID 118738469
Cyclohexyl-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone
CID 118740581
(1,1-Dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-4-ylmethanone
CID 118740582
CID 134786532
CID 134786532
CID 134786633
CID 134786633
CID 134786747
CID 134786747
CID 134787480
CID 134787480
CID 134787623
CID 134787623
CID 134788006
CID 134788006

Frequently Asked Questions

What is the IUPAC name of CID 134788052?
The IUPAC name of CID 134788052 (CID 134788052) is not available.
What is the SMILES notation for CID 134788052?
The canonical SMILES for CID 134788052 is O=[S+]1([O-])NC2(CCN(Cc3ccc(F)cc3)C2)COc2ncccc21.
What is the InChIKey of CID 134788052?
The InChIKey is BXNQKTDLZXJQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c18-14-5-3-13(4-6-14)10-21-9-7-17(11-21)12-24-16-15(2-1-8-19-16)25(22,23)20-17/h1-6,8H,7,9-12H2,(H-,20,22,23).
What are the key properties of CID 134788052?
CID 134788052 has a molecular weight of 363.41 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788052 is sourced from PubChem (CID 134788052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).