9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one

C23H30N2O3S2 — CID 143399281

IUPAC9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
SMILESCC1(C)CC2(CCCN(C3CCN(S(=O)c4csc5ccccc45)CC3)C2)C(=O)O1
InChIInChI=1S/C23H30N2O3S2/c1-22(2)15-23(21(26)28-22)10-5-11-24(16-23)17-8-12-25(13-9-17)30(27)20-14-29-19-7-4-3-6-18(19)20/h3-4,6-7,14,17H,5,8-13,15-16H2,1-2H3
InChIKeyHSUOLSYLAWYOPG-UHFFFAOYSA-N
MW446.64 g/mol
LogP4.20
Rot. Bonds3

About 9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one

9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one (PubChem CID 143399281) has the molecular formula C23H30N2O3S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
PubChem CID143399281
Molecular FormulaC23H30N2O3S2
Molecular Weight446.64 g/mol
Exact Mass446.17
IUPAC Name9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
SMILESCC1(C)CC2(CCCN(C3CCN(S(=O)c4csc5ccccc45)CC3)C2)C(=O)O1
InChIInChI=1S/C23H30N2O3S2/c1-22(2)15-23(21(26)28-22)10-5-11-24(16-23)17-8-12-25(13-9-17)30(27)20-14-29-19-7-4-3-6-18(19)20/h3-4,6-7,14,17H,5,8-13,15-16H2,1-2H3
InChIKeyHSUOLSYLAWYOPG-UHFFFAOYSA-N
XLogP4.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one?
The IUPAC name of 9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one (CID 143399281) is 9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one?
The canonical SMILES for 9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one is CC1(C)CC2(CCCN(C3CCN(S(=O)c4csc5ccccc45)CC3)C2)C(=O)O1.
What is the InChIKey of 9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one?
The InChIKey is HSUOLSYLAWYOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S2/c1-22(2)15-23(21(26)28-22)10-5-11-24(16-23)17-8-12-25(13-9-17)30(27)20-14-29-19-7-4-3-6-18(19)20/h3-4,6-7,14,17H,5,8-13,15-16H2,1-2H3.
What are the key properties of 9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one?
9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one has a molecular weight of 446.64 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 143399281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).