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

C17H21ClN2O2S — CID 42774035

IUPAC1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H21ClN2O2S/c1-2-15(21)19-8-6-17(7-9-19)20(10-11-23-17)16(22)13-4-3-5-14(18)12-13/h3-5,12H,2,6-11H2,1H3
InChIKeyJAJOSMSMFXSCPR-UHFFFAOYSA-N
MW352.89 g/mol
LogP3.26
Rot. Bonds2

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

1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (PubChem CID 42774035) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is 1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
PubChem CID42774035
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Name1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H21ClN2O2S/c1-2-15(21)19-8-6-17(7-9-19)20(10-11-23-17)16(22)13-4-3-5-14(18)12-13/h3-5,12H,2,6-11H2,1H3
InChIKeyJAJOSMSMFXSCPR-UHFFFAOYSA-N
XLogP3.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-tert-butyl-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42774105
(2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one
CID 7225924
(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
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
ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 42774053
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42774108
1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
CID 4026257
2-methoxy-1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 3940486
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 4543860
[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 42774046

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The IUPAC name of 1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (CID 42774035) is 1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one is CCC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The InChIKey is JAJOSMSMFXSCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c1-2-15(21)19-8-6-17(7-9-19)20(10-11-23-17)16(22)13-4-3-5-14(18)12-13/h3-5,12H,2,6-11H2,1H3.
What are the key properties of 1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one has a molecular weight of 352.89 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one is sourced from PubChem (CID 42774035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).