4-cyclopropyl-9-[4-(3-hydroxysulfanylphenyl)phenyl]sulfanyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C23H26N2O3S2 — CID 154652943

IUPAC4-cyclopropyl-9-[4-(3-hydroxysulfanylphenyl)phenyl]sulfanyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(Sc3ccc(-c4cccc(SO)c4)cc3)CC2)CN1C1CC1
InChIInChI=1S/C23H26N2O3S2/c26-22-15-28-23(16-25(22)19-6-7-19)10-12-24(13-11-23)29-20-8-4-17(5-9-20)18-2-1-3-21(14-18)30-27/h1-5,8-9,14,19,27H,6-7,10-13,15-16H2
InChIKeyKFWFEZOKSLEYFH-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.78
Rot. Bonds5

About 4-cyclopropyl-9-[4-(3-hydroxysulfanylphenyl)phenyl]sulfanyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-cyclopropyl-9-[4-(3-hydroxysulfanylphenyl)phenyl]sulfanyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 154652943) has the molecular formula C23H26N2O3S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 4-cyclopropyl-9-[4-(3-hydroxysulfanylphenyl)phenyl]sulfanyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-cyclopropyl-9-[4-(3-hydroxysulfanylphenyl)phenyl]sulfanyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID154652943
Molecular FormulaC23H26N2O3S2
Molecular Weight442.61 g/mol
Exact Mass442.14
IUPAC Name4-cyclopropyl-9-[4-(3-hydroxysulfanylphenyl)phenyl]sulfanyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(Sc3ccc(-c4cccc(SO)c4)cc3)CC2)CN1C1CC1
InChIInChI=1S/C23H26N2O3S2/c26-22-15-28-23(16-25(22)19-6-7-19)10-12-24(13-11-23)29-20-8-4-17(5-9-20)18-2-1-3-21(14-18)30-27/h1-5,8-9,14,19,27H,6-7,10-13,15-16H2
InChIKeyKFWFEZOKSLEYFH-UHFFFAOYSA-N
XLogP4.78
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-[4-(3-hydroxysulfanylphenyl)phenyl]sulfanyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-cyclopropyl-9-[4-(3-hydroxysulfanylphenyl)phenyl]sulfanyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 154652943) is 4-cyclopropyl-9-[4-(3-hydroxysulfanylphenyl)phenyl]sulfanyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-cyclopropyl-9-[4-(3-hydroxysulfanylphenyl)phenyl]sulfanyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-cyclopropyl-9-[4-(3-hydroxysulfanylphenyl)phenyl]sulfanyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(Sc3ccc(-c4cccc(SO)c4)cc3)CC2)CN1C1CC1.
What is the InChIKey of 4-cyclopropyl-9-[4-(3-hydroxysulfanylphenyl)phenyl]sulfanyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is KFWFEZOKSLEYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S2/c26-22-15-28-23(16-25(22)19-6-7-19)10-12-24(13-11-23)29-20-8-4-17(5-9-20)18-2-1-3-21(14-18)30-27/h1-5,8-9,14,19,27H,6-7,10-13,15-16H2.
What are the key properties of 4-cyclopropyl-9-[4-(3-hydroxysulfanylphenyl)phenyl]sulfanyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-cyclopropyl-9-[4-(3-hydroxysulfanylphenyl)phenyl]sulfanyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 442.61 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-[4-(3-hydroxysulfanylphenyl)phenyl]sulfanyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 154652943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).