3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one

C21H30N2O2S — CID 3548517

About 3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one

3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one (PubChem CID 3548517) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one.

Molecular Properties

• Compound Name: 3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
• PubChem CID: 3548517
• Molecular Formula: C21H30N2O2S
• Molecular Weight: 374.55 g/mol
• Exact Mass: 374.20
• IUPAC Name: 3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
• SMILES: Cc1ccc(C(=O)N2CCSC23CCN(C(=O)CC(C)(C)C)CC3)cc1
• InChI: InChI=1S/C21H30N2O2S/c1-16-5-7-17(8-6-16)19(25)23-13-14-26-21(23)9-11-22(12-10-21)18(24)15-20(2,3)4/h5-8H,9-15H2,1-4H3
• InChIKey: VGEZWPYCLHUETP-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.55
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?

The IUPAC name of 3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one (CID 3548517) is 3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one.

What is the SMILES notation for 3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?

The canonical SMILES for 3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one is Cc1ccc(C(=O)N2CCSC23CCN(C(=O)CC(C)(C)C)CC3)cc1.

What is the InChIKey of 3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?

The InChIKey is VGEZWPYCLHUETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-16-5-7-17(8-6-16)19(25)23-13-14-26-21(23)9-11-22(12-10-21)18(24)15-20(2,3)4/h5-8H,9-15H2,1-4H3.

What are the key properties of 3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?

3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one has a molecular weight of 374.55 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one is sourced from PubChem (CID 3548517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).