1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C19H30N4O3S2 — CID 171915834

About 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 171915834) has the molecular formula C19H30N4O3S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• PubChem CID: 171915834
• Molecular Formula: C19H30N4O3S2
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.18
• IUPAC Name: 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• SMILES: Cc1nnc(SCC(=O)N2CCC3(CC2)CC(O)CN(C2CCOCC2)C3)s1
• InChI: InChI=1S/C19H30N4O3S2/c1-14-20-21-18(28-14)27-12-17(25)22-6-4-19(5-7-22)10-16(24)11-23(13-19)15-2-8-26-9-3-15/h15-16,24H,2-13H2,1H3
• InChIKey: UATNBLNGQHDWDM-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 171915834) is 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)N2CCC3(CC2)CC(O)CN(C2CCOCC2)C3)s1.

What is the InChIKey of 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?

The InChIKey is UATNBLNGQHDWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S2/c1-14-20-21-18(28-14)27-12-17(25)22-6-4-19(5-7-22)10-16(24)11-23(13-19)15-2-8-26-9-3-15/h15-16,24H,2-13H2,1H3.

What are the key properties of 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?

1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 426.61 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 171915834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).