9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

C20H28N6OS — CID 72860013

About 9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72860013) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 72860013
• Molecular Formula: C20H28N6OS
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.20
• IUPAC Name: 9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: CN(C)c1nsc(N2CCC3(CCC(=O)N(CCc4ccccn4)C3)CC2)n1
• InChI: InChI=1S/C20H28N6OS/c1-24(2)18-22-19(28-23-18)25-13-9-20(10-14-25)8-6-17(27)26(15-20)12-7-16-5-3-4-11-21-16/h3-5,11H,6-10,12-15H2,1-2H3
• InChIKey: CIZUSIDXINANTH-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 65.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72860013) is 9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is CN(C)c1nsc(N2CCC3(CCC(=O)N(CCc4ccccn4)C3)CC2)n1.

What is the InChIKey of 9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is CIZUSIDXINANTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-24(2)18-22-19(28-23-18)25-13-9-20(10-14-25)8-6-17(27)26(15-20)12-7-16-5-3-4-11-21-16/h3-5,11H,6-10,12-15H2,1-2H3.

What are the key properties of 9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 400.55 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72860013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).