9-(3-aminothiophene-2-carbonyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

C21H26N4O2S — CID 72892555

About 9-(3-aminothiophene-2-carbonyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-(3-aminothiophene-2-carbonyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72892555) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 9-(3-aminothiophene-2-carbonyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-(3-aminothiophene-2-carbonyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 72892555
• Molecular Formula: C21H26N4O2S
• Molecular Weight: 398.53 g/mol
• Exact Mass: 398.18
• IUPAC Name: 9-(3-aminothiophene-2-carbonyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: Nc1ccsc1C(=O)N1CCC2(CCC(=O)N(CCc3ccccn3)C2)CC1
• InChI: InChI=1S/C21H26N4O2S/c22-17-6-14-28-19(17)20(27)24-12-8-21(9-13-24)7-4-18(26)25(15-21)11-5-16-3-1-2-10-23-16/h1-3,6,10,14H,4-5,7-9,11-13,15,22H2
• InChIKey: JYCQPWLFVJLQSJ-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 79.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.53
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(3-aminothiophene-2-carbonyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 9-(3-aminothiophene-2-carbonyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72892555) is 9-(3-aminothiophene-2-carbonyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 9-(3-aminothiophene-2-carbonyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 9-(3-aminothiophene-2-carbonyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is Nc1ccsc1C(=O)N1CCC2(CCC(=O)N(CCc3ccccn3)C2)CC1.

What is the InChIKey of 9-(3-aminothiophene-2-carbonyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is JYCQPWLFVJLQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c22-17-6-14-28-19(17)20(27)24-12-8-21(9-13-24)7-4-18(26)25(15-21)11-5-16-3-1-2-10-23-16/h1-3,6,10,14H,4-5,7-9,11-13,15,22H2.

What are the key properties of 9-(3-aminothiophene-2-carbonyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

9-(3-aminothiophene-2-carbonyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 398.53 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-aminothiophene-2-carbonyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72892555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).