3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C24H34F3N3O2S — CID 147415817

IUPAC3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(SCCC(F)(F)F)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C24H34F3N3O2S/c1-19-2-4-20(5-3-19)29-15-13-28(14-16-29)10-6-21-18-23(22(31)32-21)7-11-30(12-8-23)33-17-9-24(25,26)27/h2-5,21H,6-18H2,1H3
InChIKeyDRMYVBUXHZWOED-UHFFFAOYSA-N
MW485.62 g/mol
LogP4.51
Rot. Bonds7

About 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one

3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 147415817) has the molecular formula C24H34F3N3O2S and a molecular weight of 485.62 g/mol. Its IUPAC name is 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID147415817
Molecular FormulaC24H34F3N3O2S
Molecular Weight485.62 g/mol
Exact Mass485.23
IUPAC Name3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(SCCC(F)(F)F)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C24H34F3N3O2S/c1-19-2-4-20(5-3-19)29-15-13-28(14-16-29)10-6-21-18-23(22(31)32-21)7-11-30(12-8-23)33-17-9-24(25,26)27/h2-5,21H,6-18H2,1H3
InChIKeyDRMYVBUXHZWOED-UHFFFAOYSA-N
XLogP4.51
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 147415817) is 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(N2CCN(CCC3CC4(CCN(SCCC(F)(F)F)CC4)C(=O)O3)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is DRMYVBUXHZWOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N3O2S/c1-19-2-4-20(5-3-19)29-15-13-28(14-16-29)10-6-21-18-23(22(31)32-21)7-11-30(12-8-23)33-17-9-24(25,26)27/h2-5,21H,6-18H2,1H3.
What are the key properties of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 485.62 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 147415817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).