3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

C23H30N2O5S — CID 3534413

IUPAC3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C(CS(=O)(=O)C=Cc1ccccc1)N1CCC(N2CC3(CCCCC3)OC2=O)CC1
InChIInChI=1S/C23H30N2O5S/c26-21(17-31(28,29)16-11-19-7-3-1-4-8-19)24-14-9-20(10-15-24)25-18-23(30-22(25)27)12-5-2-6-13-23/h1,3-4,7-8,11,16,20H,2,5-6,9-10,12-15,17-18H2
InChIKeyRXAXBQRMHICGHZ-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.22
Rot. Bonds5

About 3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 3534413) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID3534413
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C(CS(=O)(=O)C=Cc1ccccc1)N1CCC(N2CC3(CCCCC3)OC2=O)CC1
InChIInChI=1S/C23H30N2O5S/c26-21(17-31(28,29)16-11-19-7-3-1-4-8-19)24-14-9-20(10-15-24)25-18-23(30-22(25)27)12-5-2-6-13-23/h1,3-4,7-8,11,16,20H,2,5-6,9-10,12-15,17-18H2
InChIKeyRXAXBQRMHICGHZ-UHFFFAOYSA-N
XLogP3.22
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one with MolForge

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Related Compounds

5-ethyl-3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3486030
4-(2-methylpropyl)-3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3708594
3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 5181192
[2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate
CID 3759463
3-[1-(2-fluoropyridine-3-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 3834044
3-[1-(furan-3-ylmethyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 74225351
methyl 6-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 4586707
1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone
CID 3712587
5-phenyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3811625
N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 23855891
3-cyclopropyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 84781302
1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-[(E)-2-phenylethenyl]sulfonylethanone
CID 74224146

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 3534413) is 3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is O=C(CS(=O)(=O)C=Cc1ccccc1)N1CCC(N2CC3(CCCCC3)OC2=O)CC1.
What is the InChIKey of 3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is RXAXBQRMHICGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c26-21(17-31(28,29)16-11-19-7-3-1-4-8-19)24-14-9-20(10-15-24)25-18-23(30-22(25)27)12-5-2-6-13-23/h1,3-4,7-8,11,16,20H,2,5-6,9-10,12-15,17-18H2.
What are the key properties of 3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 446.57 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 3534413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).