9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane

C26H37N3O3S — CID 143399259

IUPAC9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane
SMILESCC.CC1(C)CC2(CCCN(C3CCN(C(=O)c4c(N)sc5ccccc45)CC3)C2)C(=O)O1
InChIInChI=1S/C24H31N3O3S.C2H6/c1-23(2)14-24(22(29)30-23)10-5-11-27(15-24)16-8-12-26(13-9-16)21(28)19-17-6-3-4-7-18(17)31-20(19)25;1-2/h3-4,6-7,16H,5,8-15,25H2,1-2H3;1-2H3
InChIKeyGWCRMYNJCIJMBR-UHFFFAOYSA-N
MW471.67 g/mol
LogP4.92
Rot. Bonds2

About 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane

9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane (PubChem CID 143399259) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane.

Molecular Properties

Compound Name9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane
PubChem CID143399259
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC Name9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane
SMILESCC.CC1(C)CC2(CCCN(C3CCN(C(=O)c4c(N)sc5ccccc45)CC3)C2)C(=O)O1
InChIInChI=1S/C24H31N3O3S.C2H6/c1-23(2)14-24(22(29)30-23)10-5-11-27(15-24)16-8-12-26(13-9-16)21(28)19-17-6-3-4-7-18(17)31-20(19)25;1-2/h3-4,6-7,16H,5,8-15,25H2,1-2H3;1-2H3
InChIKeyGWCRMYNJCIJMBR-UHFFFAOYSA-N
XLogP4.92
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,3-dimethyl-9-[1-[2-(methylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]-2-oxa-9-azaspiro[4.5]decan-1-one;molecular hydrogen
CID 177055059
9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one
CID 68665155
9-[1-(2-hydroxynaphthalene-1-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 59373617
9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 68665556
9-[1-(2-amino-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 91460373
[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
CID 59279691
tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68666501
9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 143399281
9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 89278638
1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea
CID 59373328
9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride
CID 87535343
1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea
CID 59373401

Frequently Asked Questions

What is the IUPAC name of 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane?
The IUPAC name of 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane (CID 143399259) is 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane.
What is the SMILES notation for 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane?
The canonical SMILES for 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane is CC.CC1(C)CC2(CCCN(C3CCN(C(=O)c4c(N)sc5ccccc45)CC3)C2)C(=O)O1.
What is the InChIKey of 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane?
The InChIKey is GWCRMYNJCIJMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S.C2H6/c1-23(2)14-24(22(29)30-23)10-5-11-27(15-24)16-8-12-26(13-9-16)21(28)19-17-6-3-4-7-18(17)31-20(19)25;1-2/h3-4,6-7,16H,5,8-15,25H2,1-2H3;1-2H3.
What are the key properties of 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane?
9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane has a molecular weight of 471.67 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane is sourced from PubChem (CID 143399259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).