8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

C21H21ClN2O2S — CID 46113011

IUPAC8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCc1ccc(N2C(=O)CSC23CCN(C(=O)c2cccc(Cl)c2)CC3)cc1
InChIInChI=1S/C21H21ClN2O2S/c1-15-5-7-18(8-6-15)24-19(25)14-27-21(24)9-11-23(12-10-21)20(26)16-3-2-4-17(22)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyZSTDMAKMQDEYEH-UHFFFAOYSA-N
MW400.93 g/mol
LogP4.36
Rot. Bonds2

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

8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 46113011) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID46113011
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCc1ccc(N2C(=O)CSC23CCN(C(=O)c2cccc(Cl)c2)CC3)cc1
InChIInChI=1S/C21H21ClN2O2S/c1-15-5-7-18(8-6-15)24-19(25)14-27-21(24)9-11-23(12-10-21)20(26)16-3-2-4-17(22)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyZSTDMAKMQDEYEH-UHFFFAOYSA-N
XLogP4.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112830
8-benzoyl-4-phenyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 42880770
4-(4-methoxyphenyl)-8-(naphthalene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112907
N,4-bis(4-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113187
N-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113142
4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46113005
4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113074
4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112815
N-(4-cyanophenyl)-4-(4-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42882989
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
4-(4-chlorophenyl)-8-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112809
1-(3-chlorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433186

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (CID 46113011) is 8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is Cc1ccc(N2C(=O)CSC23CCN(C(=O)c2cccc(Cl)c2)CC3)cc1.
What is the InChIKey of 8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is ZSTDMAKMQDEYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-15-5-7-18(8-6-15)24-19(25)14-27-21(24)9-11-23(12-10-21)20(26)16-3-2-4-17(22)13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 400.93 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 46113011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).