8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

C22H23ClN2O3S — CID 46112912

IUPAC8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOc1ccc(N2C(=O)CSC23CCN(C(=O)C(Cl)c2ccccc2)CC3)cc1
InChIInChI=1S/C22H23ClN2O3S/c1-28-18-9-7-17(8-10-18)25-19(26)15-29-22(25)11-13-24(14-12-22)21(27)20(23)16-5-3-2-4-6-16/h2-10,20H,11-15H2,1H3
InChIKeyNNCOXLNSWQKYQU-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.07
Rot. Bonds4

About 8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 46112912) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is 8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID46112912
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOc1ccc(N2C(=O)CSC23CCN(C(=O)C(Cl)c2ccccc2)CC3)cc1
InChIInChI=1S/C22H23ClN2O3S/c1-28-18-9-7-17(8-10-18)25-19(26)15-29-22(25)11-13-24(14-12-22)21(27)20(23)16-5-3-2-4-6-16/h2-10,20H,11-15H2,1H3
InChIKeyNNCOXLNSWQKYQU-UHFFFAOYSA-N
XLogP4.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-8-(naphthalene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112907
4-(4-methoxyphenyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 134126334
4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112894
4-(4-chlorophenyl)-8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112830
N-(4-ethylphenyl)-4-(4-methoxyphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42882941
8-ethylsulfonyl-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46113243
8-benzoyl-4-phenyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 42880770
8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 42882872
2-chloro-2-(4-methoxyphenyl)-1-piperidin-1-ylethanone
CID 55048012
8-(4-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46113265
4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112815
4-(4-methoxyphenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one
CID 957256

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (CID 46112912) is 8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is COc1ccc(N2C(=O)CSC23CCN(C(=O)C(Cl)c2ccccc2)CC3)cc1.
What is the InChIKey of 8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is NNCOXLNSWQKYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-28-18-9-7-17(8-10-18)25-19(26)15-29-22(25)11-13-24(14-12-22)21(27)20(23)16-5-3-2-4-6-16/h2-10,20H,11-15H2,1H3.
What are the key properties of 8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 430.96 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 46112912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).