9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one

C21H26FN3OS — CID 131681387

About 9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one

9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one (PubChem CID 131681387) has the molecular formula C21H26FN3OS and a molecular weight of 387.52 g/mol. Its IUPAC name is 9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

• Compound Name: 9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
• PubChem CID: 131681387
• Molecular Formula: C21H26FN3OS
• Molecular Weight: 387.52 g/mol
• Exact Mass: 387.18
• IUPAC Name: 9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
• SMILES: Cc1nc(CN2C(=O)CCC23CCCN(Cc2cccc(F)c2)CC3)cs1
• InChI: InChI=1S/C21H26FN3OS/c1-16-23-19(15-27-16)14-25-20(26)6-8-21(25)7-3-10-24(11-9-21)13-17-4-2-5-18(22)12-17/h2,4-5,12,15H,3,6-11,13-14H2,1H3
• InChIKey: WYTUOTUUHOUAJM-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.52
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one?

The IUPAC name of 9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one (CID 131681387) is 9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one.

What is the SMILES notation for 9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one?

The canonical SMILES for 9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one is Cc1nc(CN2C(=O)CCC23CCCN(Cc2cccc(F)c2)CC3)cs1.

What is the InChIKey of 9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one?

The InChIKey is WYTUOTUUHOUAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3OS/c1-16-23-19(15-27-16)14-25-20(26)6-8-21(25)7-3-10-24(11-9-21)13-17-4-2-5-18(22)12-17/h2,4-5,12,15H,3,6-11,13-14H2,1H3.

What are the key properties of 9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one?

9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 387.52 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 131681387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).