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

C21H22ClN3O2S — CID 46113142

IUPACN-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1cccc(N2C(=O)CSC23CCN(C(=O)Nc2ccc(Cl)cc2)CC3)c1
InChIInChI=1S/C21H22ClN3O2S/c1-15-3-2-4-18(13-15)25-19(26)14-28-21(25)9-11-24(12-10-21)20(27)23-17-7-5-16(22)6-8-17/h2-8,13H,9-12,14H2,1H3,(H,23,27)
InChIKeyHWDVLKOINMWEJT-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.75
Rot. Bonds2

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

N-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 46113142) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID46113142
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC NameN-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1cccc(N2C(=O)CSC23CCN(C(=O)Nc2ccc(Cl)cc2)CC3)c1
InChIInChI=1S/C21H22ClN3O2S/c1-15-3-2-4-18(13-15)25-19(26)14-28-21(25)9-11-24(12-10-21)20(27)23-17-7-5-16(22)6-8-17/h2-8,13H,9-12,14H2,1H3,(H,23,27)
InChIKeyHWDVLKOINMWEJT-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-bis(4-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113187
N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42883197
N-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113065
N-butyl-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113145
4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113074
8-(cyclobutanecarbonyl)-4-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112960
N-(4-cyanophenyl)-4-(4-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42882989
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
N-(4-ethylphenyl)-4-(4-methoxyphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42882941
N-(4-chlorophenyl)-4-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111729
4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112815

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 46113142) is N-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is Cc1cccc(N2C(=O)CSC23CCN(C(=O)Nc2ccc(Cl)cc2)CC3)c1.
What is the InChIKey of N-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is HWDVLKOINMWEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-15-3-2-4-18(13-15)25-19(26)14-28-21(25)9-11-24(12-10-21)20(27)23-17-7-5-16(22)6-8-17/h2-8,13H,9-12,14H2,1H3,(H,23,27).
What are the key properties of N-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-(4-chlorophenyl)-4-(3-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 N-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 46113142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).