2-[2-(1H-imidazol-5-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

C19H28N6OS — CID 70721194

About 2-[2-(1H-imidazol-5-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

2-[2-(1H-imidazol-5-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70721194) has the molecular formula C19H28N6OS and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 2-[2-(1H-imidazol-5-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 70721194
• Molecular Formula: C19H28N6OS
• Molecular Weight: 388.54 g/mol
• Exact Mass: 388.20
• IUPAC Name: 2-[2-(1H-imidazol-5-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: CCCc1nnc(N2CCC3(CCC(=O)N(CCc4cnc[nH]4)C3)CC2)s1
• InChI: InChI=1S/C19H28N6OS/c1-2-3-16-22-23-18(27-16)24-10-7-19(8-11-24)6-4-17(26)25(13-19)9-5-15-12-20-14-21-15/h12,14H,2-11,13H2,1H3,(H,20,21)
• InChIKey: GFWCTAKTYAYMRN-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.54
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70721194) is 2-[2-(1H-imidazol-5-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 2-[2-(1H-imidazol-5-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one is CCCc1nnc(N2CCC3(CCC(=O)N(CCc4cnc[nH]4)C3)CC2)s1.

What is the InChIKey of 2-[2-(1H-imidazol-5-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is GFWCTAKTYAYMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6OS/c1-2-3-16-22-23-18(27-16)24-10-7-19(8-11-24)6-4-17(26)25(13-19)9-5-15-12-20-14-21-15/h12,14H,2-11,13H2,1H3,(H,20,21).

What are the key properties of 2-[2-(1H-imidazol-5-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one?

2-[2-(1H-imidazol-5-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 388.54 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1H-imidazol-5-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70721194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).