5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one

C17H23N3O2S — CID 141310649

IUPAC5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one
SMILESO=C1NC(S)N(c2ccc(OC3CCNCC3)cc2)C12CCC2
InChIInChI=1S/C17H23N3O2S/c21-15-17(8-1-9-17)20(16(23)19-15)12-2-4-13(5-3-12)22-14-6-10-18-11-7-14/h2-5,14,16,18,23H,1,6-11H2,(H,19,21)
InChIKeyADADEGMDPATNBY-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.89
Rot. Bonds3

About 5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one

5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 141310649) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one.

Molecular Properties

Compound Name5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one
PubChem CID141310649
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one
SMILESO=C1NC(S)N(c2ccc(OC3CCNCC3)cc2)C12CCC2
InChIInChI=1S/C17H23N3O2S/c21-15-17(8-1-9-17)20(16(23)19-15)12-2-4-13(5-3-12)22-14-6-10-18-11-7-14/h2-5,14,16,18,23H,1,6-11H2,(H,19,21)
InChIKeyADADEGMDPATNBY-UHFFFAOYSA-N
XLogP1.89
TPSA53.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one
CID 141310644
5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one
CID 141310639
4-(4-pyrrol-1-ylphenoxy)piperidine
CID 91522953
7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
CID 146462078
2-(4-piperidin-4-yloxyphenyl)acetaldehyde
CID 90039130
4-(4-iodophenoxy)piperidine
CID 53409910
4-[8-oxo-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 134164363
4-(4-chlorophenoxy)azepane
CID 63904264
1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane
CID 63936915
(5Z)-5-[(4-piperidin-4-yloxyphenyl)methylidene]imidazolidine-2,4-dione
CID 168870040
4-[4-(difluoromethoxy)phenoxy]piperidine
CID 86685910
4-(4-propan-2-yloxyphenoxy)piperidine
CID 89453291

Frequently Asked Questions

What is the IUPAC name of 5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one?
The IUPAC name of 5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one (CID 141310649) is 5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one.
What is the SMILES notation for 5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one?
The canonical SMILES for 5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one is O=C1NC(S)N(c2ccc(OC3CCNCC3)cc2)C12CCC2.
What is the InChIKey of 5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one?
The InChIKey is ADADEGMDPATNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c21-15-17(8-1-9-17)20(16(23)19-15)12-2-4-13(5-3-12)22-14-6-10-18-11-7-14/h2-5,14,16,18,23H,1,6-11H2,(H,19,21).
What are the key properties of 5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one?
5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 333.46 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 141310649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).