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

C22H33N3O4S — CID 134522050

IUPAC(3S)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CC[C@@H]3CC4(CCN(S(C)(=O)=O)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C22H33N3O4S/c1-18-3-5-19(6-4-18)24-15-13-23(14-16-24)10-7-20-17-22(21(26)29-20)8-11-25(12-9-22)30(2,27)28/h3-6,20H,7-17H2,1-2H3/t20-/m1/s1
InChIKeyHAABJSKHNYVPIS-HXUWFJFHSA-N
MW435.59 g/mol
LogP1.86
Rot. Bonds5

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

(3S)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 134522050) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is (3S)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3S)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID134522050
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name(3S)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CC[C@@H]3CC4(CCN(S(C)(=O)=O)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C22H33N3O4S/c1-18-3-5-19(6-4-18)24-15-13-23(14-16-24)10-7-20-17-22(21(26)29-20)8-11-25(12-9-22)30(2,27)28/h3-6,20H,7-17H2,1-2H3/t20-/m1/s1
InChIKeyHAABJSKHNYVPIS-HXUWFJFHSA-N
XLogP1.86
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 51.86
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)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of (3S)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (CID 134522050) is (3S)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (3S)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for (3S)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(N2CCN(CC[C@@H]3CC4(CCN(S(C)(=O)=O)CC4)C(=O)O3)CC2)cc1.
What is the InChIKey of (3S)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is HAABJSKHNYVPIS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-18-3-5-19(6-4-18)24-15-13-23(14-16-24)10-7-20-17-22(21(26)29-20)8-11-25(12-9-22)30(2,27)28/h3-6,20H,7-17H2,1-2H3/t20-/m1/s1.
What are the key properties of (3S)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
(3S)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 435.59 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 134522050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).