(2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one

C22H31ClN2O2S — CID 7225924

IUPAC(2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one
SMILESCCCC[C@@H](CC)C(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H31ClN2O2S/c1-3-5-7-17(4-2)20(26)24-12-10-22(11-13-24)25(14-15-28-22)21(27)18-8-6-9-19(23)16-18/h6,8-9,16-17H,3-5,7,10-15H2,1-2H3/t17-/m1/s1
InChIKeySFEJZOGDOOIFLS-QGZVFWFLSA-N
MW423.02 g/mol
LogP5.06
Rot. Bonds6

About (2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one

(2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one (PubChem CID 7225924) has the molecular formula C22H31ClN2O2S and a molecular weight of 423.02 g/mol. Its IUPAC name is (2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one
PubChem CID7225924
Molecular FormulaC22H31ClN2O2S
Molecular Weight423.02 g/mol
Exact Mass422.18
IUPAC Name(2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one
SMILESCCCC[C@@H](CC)C(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H31ClN2O2S/c1-3-5-7-17(4-2)20(26)24-12-10-22(11-13-24)25(14-15-28-22)21(27)18-8-6-9-19(23)16-18/h6,8-9,16-17H,3-5,7,10-15H2,1-2H3/t17-/m1/s1
InChIKeySFEJZOGDOOIFLS-QGZVFWFLSA-N
XLogP5.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.02
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one with MolForge

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Related Compounds

1-[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one
CID 3347521
(2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
CID 7249409
1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774035
2-ethyl-1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
CID 4320559
N-tert-butyl-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42774105
(3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3529522
[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-cyclobutylmethanone
CID 4663554
1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 4034139
4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3956724
4-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3970780
(4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 42773616
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42774108

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one?
The IUPAC name of (2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one (CID 7225924) is (2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one.
What is the SMILES notation for (2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one?
The canonical SMILES for (2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one is CCCC[C@@H](CC)C(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc(Cl)c1.
What is the InChIKey of (2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one?
The InChIKey is SFEJZOGDOOIFLS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H31ClN2O2S/c1-3-5-7-17(4-2)20(26)24-12-10-22(11-13-24)25(14-15-28-22)21(27)18-8-6-9-19(23)16-18/h6,8-9,16-17H,3-5,7,10-15H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one?
(2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one has a molecular weight of 423.02 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 7225924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).