[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone

C22H23ClN2O2S — CID 42773822

IUPAC[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCC2(CC1)SCCN2C(=O)c1ccccc1Cl
InChIInChI=1S/C22H23ClN2O2S/c1-16-6-2-3-7-17(16)20(26)24-12-10-22(11-13-24)25(14-15-28-22)21(27)18-8-4-5-9-19(18)23/h2-9H,10-15H2,1H3
InChIKeyKZDOGQMDSLIBLJ-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.47
Rot. Bonds2

About [4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone

[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone (PubChem CID 42773822) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is [4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone
PubChem CID42773822
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCC2(CC1)SCCN2C(=O)c1ccccc1Cl
InChIInChI=1S/C22H23ClN2O2S/c1-16-6-2-3-7-17(16)20(26)24-12-10-22(11-13-24)25(14-15-28-22)21(27)18-8-4-5-9-19(18)23/h2-9H,10-15H2,1H3
InChIKeyKZDOGQMDSLIBLJ-UHFFFAOYSA-N
XLogP4.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3248136
3-chloro-1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774013
1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 42774000
(2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone
CID 7231250
(2,4-dichlorophenyl)-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 5218156
1-[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one
CID 3347521
4-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773878
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3985831
(2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4554146
(4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3930826
1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 4239767
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methoxyphenyl)methanone
CID 4267652

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone (CID 42773822) is [4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCC2(CC1)SCCN2C(=O)c1ccccc1Cl.
What is the InChIKey of [4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone?
The InChIKey is KZDOGQMDSLIBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-16-6-2-3-7-17(16)20(26)24-12-10-22(11-13-24)25(14-15-28-22)21(27)18-8-4-5-9-19(18)23/h2-9H,10-15H2,1H3.
What are the key properties of [4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone?
[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone has a molecular weight of 414.96 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 42773822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).