9-[1-(2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-2,9-diazaspiro[4.5]decan-1-one

C25H36N4O3S — CID 173144261

About 9-[1-(2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-2,9-diazaspiro[4.5]decan-1-one

9-[1-(2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 173144261) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is 9-[1-(2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 9-[1-(2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-2,9-diazaspiro[4.5]decan-1-one
• PubChem CID: 173144261
• Molecular Formula: C25H36N4O3S
• Molecular Weight: 472.66 g/mol
• Exact Mass: 472.25
• IUPAC Name: 9-[1-(2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-2,9-diazaspiro[4.5]decan-1-one
• SMILES: CCN1C(=O)C2(CCCN(C3CCN(C(=O)c4c(N)sc5c4CCCC5=O)CC3)C2)CC1C
• InChI: InChI=1S/C25H36N4O3S/c1-3-29-16(2)14-25(24(29)32)10-5-11-28(15-25)17-8-12-27(13-9-17)23(31)20-18-6-4-7-19(30)21(18)33-22(20)26/h16-17H,3-15,26H2,1-2H3
• InChIKey: KLSRFELBYRCVTF-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 86.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.66
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[1-(2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-2,9-diazaspiro[4.5]decan-1-one?

The IUPAC name of 9-[1-(2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-2,9-diazaspiro[4.5]decan-1-one (CID 173144261) is 9-[1-(2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-2,9-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 9-[1-(2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-2,9-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 9-[1-(2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-2,9-diazaspiro[4.5]decan-1-one is CCN1C(=O)C2(CCCN(C3CCN(C(=O)c4c(N)sc5c4CCCC5=O)CC3)C2)CC1C.

What is the InChIKey of 9-[1-(2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-2,9-diazaspiro[4.5]decan-1-one?

The InChIKey is KLSRFELBYRCVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-3-29-16(2)14-25(24(29)32)10-5-11-28(15-25)17-8-12-27(13-9-17)23(31)20-18-6-4-7-19(30)21(18)33-22(20)26/h16-17H,3-15,26H2,1-2H3.

What are the key properties of 9-[1-(2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-2,9-diazaspiro[4.5]decan-1-one?

9-[1-(2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 472.66 g/mol, XLogP of 3.18, 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-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 173144261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).