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

C18H29ClN2O2S — CID 3964615

IUPAC2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCC2(CC1)SCCN2C(=O)CCC1CCCC1
InChIInChI=1S/C18H29ClN2O2S/c1-14(19)17(23)20-10-8-18(9-11-20)21(12-13-24-18)16(22)7-6-15-4-2-3-5-15/h14-15H,2-13H2,1H3
InChIKeyWXPPROOCQFHEFK-UHFFFAOYSA-N
MW372.96 g/mol
LogP3.48
Rot. Bonds4

About 2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one

2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (PubChem CID 3964615) has the molecular formula C18H29ClN2O2S and a molecular weight of 372.96 g/mol. Its IUPAC name is 2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
PubChem CID3964615
Molecular FormulaC18H29ClN2O2S
Molecular Weight372.96 g/mol
Exact Mass372.16
IUPAC Name2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCC2(CC1)SCCN2C(=O)CCC1CCCC1
InChIInChI=1S/C18H29ClN2O2S/c1-14(19)17(23)20-10-8-18(9-11-20)21(12-13-24-18)16(22)7-6-15-4-2-3-5-15/h14-15H,2-13H2,1H3
InChIKeyWXPPROOCQFHEFK-UHFFFAOYSA-N
XLogP3.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.96
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3877023
1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one
CID 3640968
4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4222760
4-(3-cyclopentylpropanoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3439262
2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3886223
3-cyclopentyl-1-[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3948753
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one
CID 5022292
3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 811452
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
CID 3914002
(2R)-2-amino-1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119300407
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]decan-1-one
CID 3945946
2-chloro-N-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]propanamide
CID 108566205

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (CID 3964615) is 2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one is CC(Cl)C(=O)N1CCC2(CC1)SCCN2C(=O)CCC1CCCC1.
What is the InChIKey of 2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The InChIKey is WXPPROOCQFHEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2O2S/c1-14(19)17(23)20-10-8-18(9-11-20)21(12-13-24-18)16(22)7-6-15-4-2-3-5-15/h14-15H,2-13H2,1H3.
What are the key properties of 2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one has a molecular weight of 372.96 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one is sourced from PubChem (CID 3964615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).