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

C24H35N3O4S — CID 134522033

IUPAC(3S)-8-cyclopropylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CC[C@@H]3CC4(CCN(S(=O)(=O)C5CC5)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C24H35N3O4S/c1-19-2-4-20(5-3-19)26-16-14-25(15-17-26)11-8-21-18-24(23(28)31-21)9-12-27(13-10-24)32(29,30)22-6-7-22/h2-5,21-22H,6-18H2,1H3/t21-/m1/s1
InChIKeyJJEZISOSFDGULR-OAQYLSRUSA-N
MW461.63 g/mol
LogP2.40
Rot. Bonds6

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

(3S)-8-cyclopropylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 134522033) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is (3S)-8-cyclopropylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3S)-8-cyclopropylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID134522033
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC Name(3S)-8-cyclopropylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CC[C@@H]3CC4(CCN(S(=O)(=O)C5CC5)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C24H35N3O4S/c1-19-2-4-20(5-3-19)26-16-14-25(15-17-26)11-8-21-18-24(23(28)31-21)9-12-27(13-10-24)32(29,30)22-6-7-22/h2-5,21-22H,6-18H2,1H3/t21-/m1/s1
InChIKeyJJEZISOSFDGULR-OAQYLSRUSA-N
XLogP2.40
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-cyclopropylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of (3S)-8-cyclopropylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 134522033) is (3S)-8-cyclopropylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (3S)-8-cyclopropylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for (3S)-8-cyclopropylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(N2CCN(CC[C@@H]3CC4(CCN(S(=O)(=O)C5CC5)CC4)C(=O)O3)CC2)cc1.
What is the InChIKey of (3S)-8-cyclopropylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is JJEZISOSFDGULR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H35N3O4S/c1-19-2-4-20(5-3-19)26-16-14-25(15-17-26)11-8-21-18-24(23(28)31-21)9-12-27(13-10-24)32(29,30)22-6-7-22/h2-5,21-22H,6-18H2,1H3/t21-/m1/s1.
What are the key properties of (3S)-8-cyclopropylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
(3S)-8-cyclopropylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 461.63 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-cyclopropylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 134522033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).