9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one

C26H33N3O3S — CID 68665556

IUPAC9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
SMILESCC1(C)CC2(CCCN(C3CCN(C(=O)c4cc(-c5ccccc5)sc4N)CC3)C2)C(=O)O1
InChIInChI=1S/C26H33N3O3S/c1-25(2)16-26(24(31)32-25)11-6-12-29(17-26)19-9-13-28(14-10-19)23(30)20-15-21(33-22(20)27)18-7-4-3-5-8-18/h3-5,7-8,15,19H,6,9-14,16-17,27H2,1-2H3
InChIKeyGQLFLARVPLDOMG-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.41
Rot. Bonds3

About 9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one

9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one (PubChem CID 68665556) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
PubChem CID68665556
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
SMILESCC1(C)CC2(CCCN(C3CCN(C(=O)c4cc(-c5ccccc5)sc4N)CC3)C2)C(=O)O1
InChIInChI=1S/C26H33N3O3S/c1-25(2)16-26(24(31)32-25)11-6-12-29(17-26)19-9-13-28(14-10-19)23(30)20-15-21(33-22(20)27)18-7-4-3-5-8-18/h3-5,7-8,15,19H,6,9-14,16-17,27H2,1-2H3
InChIKeyGQLFLARVPLDOMG-UHFFFAOYSA-N
XLogP4.41
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one?
The IUPAC name of 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) is 9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one?
The canonical SMILES for 9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one is CC1(C)CC2(CCCN(C3CCN(C(=O)c4cc(-c5ccccc5)sc4N)CC3)C2)C(=O)O1.
What is the InChIKey of 9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one?
The InChIKey is GQLFLARVPLDOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-25(2)16-26(24(31)32-25)11-6-12-29(17-26)19-9-13-28(14-10-19)23(30)20-15-21(33-22(20)27)18-7-4-3-5-8-18/h3-5,7-8,15,19H,6,9-14,16-17,27H2,1-2H3.
What are the key properties of 9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one?
9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one has a molecular weight of 467.64 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 68665556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).