1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

C23H31N3OS — CID 45195419

About 1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (PubChem CID 45195419) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• PubChem CID: 45195419
• Molecular Formula: C23H31N3OS
• Molecular Weight: 397.59 g/mol
• Exact Mass: 397.22
• IUPAC Name: 1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• SMILES: Cc1cccc(CN2CCCC3(CCN(C(=O)CCc4scnc4C)C3)C2)c1
• InChI: InChI=1S/C23H31N3OS/c1-18-5-3-6-20(13-18)14-25-11-4-9-23(15-25)10-12-26(16-23)22(27)8-7-21-19(2)24-17-28-21/h3,5-6,13,17H,4,7-12,14-16H2,1-2H3
• InChIKey: ZDWWQYADUVMUEA-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.59
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?

The IUPAC name of 1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (CID 45195419) is 1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.

What is the SMILES notation for 1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?

The canonical SMILES for 1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is Cc1cccc(CN2CCCC3(CCN(C(=O)CCc4scnc4C)C3)C2)c1.

What is the InChIKey of 1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?

The InChIKey is ZDWWQYADUVMUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-18-5-3-6-20(13-18)14-25-11-4-9-23(15-25)10-12-26(16-23)22(27)8-7-21-19(2)24-17-28-21/h3,5-6,13,17H,4,7-12,14-16H2,1-2H3.

What are the key properties of 1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?

1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one has a molecular weight of 397.59 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 45195419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).