8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

C20H28N2O3S — CID 42882872

IUPAC8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOc1cccc(N2C(=O)CSC23CCN(C(=O)CC(C)(C)C)CC3)c1
InChIInChI=1S/C20H28N2O3S/c1-19(2,3)13-17(23)21-10-8-20(9-11-21)22(18(24)14-26-20)15-6-5-7-16(12-15)25-4/h5-7,12H,8-11,13-14H2,1-4H3
InChIKeyIWQGBGYSWPCPGI-UHFFFAOYSA-N
MW376.52 g/mol
LogP3.53
Rot. Bonds3

About 8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 42882872) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID42882872
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOc1cccc(N2C(=O)CSC23CCN(C(=O)CC(C)(C)C)CC3)c1
InChIInChI=1S/C20H28N2O3S/c1-19(2,3)13-17(23)21-10-8-20(9-11-21)22(18(24)14-26-20)15-6-5-7-16(12-15)25-4/h5-7,12H,8-11,13-14H2,1-4H3
InChIKeyIWQGBGYSWPCPGI-UHFFFAOYSA-N
XLogP3.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methoxyphenyl)-8-pentanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 42882861
4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112815
4-(4-chlorophenyl)-8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112830
4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112894
4-(4-methoxyphenyl)-8-(naphthalene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112907
8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112912
4-(4-methoxyphenyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 134126334
8-(cyclobutanecarbonyl)-4-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112960
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxyphenyl)acetamide
CID 110822281
N-(4-ethylphenyl)-4-(4-methoxyphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42882941
2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
CID 90510623
8-ethylsulfonyl-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46113243

Frequently Asked Questions

What is the IUPAC name of 8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (CID 42882872) is 8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is COc1cccc(N2C(=O)CSC23CCN(C(=O)CC(C)(C)C)CC3)c1.
What is the InChIKey of 8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is IWQGBGYSWPCPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-19(2,3)13-17(23)21-10-8-20(9-11-21)22(18(24)14-26-20)15-6-5-7-16(12-15)25-4/h5-7,12H,8-11,13-14H2,1-4H3.
What are the key properties of 8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 376.52 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 42882872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).