4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C21H22ClN3O2S — CID 46113074

IUPAC4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1ccccc1NC(=O)N1CCC2(CC1)SCC(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-15-4-2-3-5-18(15)23-20(27)24-12-10-21(11-13-24)25(19(26)14-28-21)17-8-6-16(22)7-9-17/h2-9H,10-14H2,1H3,(H,23,27)
InChIKeyNVVSIWUJBIMZNC-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.75
Rot. Bonds2

About 4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 46113074) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID46113074
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1ccccc1NC(=O)N1CCC2(CC1)SCC(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-15-4-2-3-5-18(15)23-20(27)24-12-10-21(11-13-24)25(19(26)14-28-21)17-8-6-16(22)7-9-17/h2-9H,10-14H2,1H3,(H,23,27)
InChIKeyNVVSIWUJBIMZNC-UHFFFAOYSA-N
XLogP4.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113065
N-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113142
N,4-bis(4-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113187
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
4-(4-chlorophenyl)-8-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112809
8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46113011
4-(4-chlorophenyl)-8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112830
4-[(4-chlorophenyl)methyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 6471022
N-(4-ethylphenyl)-4-(4-methoxyphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42882941
N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42883197
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113095

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 46113074) is 4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is Cc1ccccc1NC(=O)N1CCC2(CC1)SCC(=O)N2c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is NVVSIWUJBIMZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-15-4-2-3-5-18(15)23-20(27)24-12-10-21(11-13-24)25(19(26)14-28-21)17-8-6-16(22)7-9-17/h2-9H,10-14H2,1H3,(H,23,27).
What are the key properties of 4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 46113074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).