1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one

C14H23ClN2O2S — CID 3640968

IUPAC1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCSC12CCN(C(=O)C(C)Cl)CC2
InChIInChI=1S/C14H23ClN2O2S/c1-10(2)12(18)17-8-9-20-14(17)4-6-16(7-5-14)13(19)11(3)15/h10-11H,4-9H2,1-3H3
InChIKeyFTINCLOZEFLUDX-UHFFFAOYSA-N
MW318.87 g/mol
LogP2.16
Rot. Bonds2

About 1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one

1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one (PubChem CID 3640968) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one
PubChem CID3640968
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC Name1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCSC12CCN(C(=O)C(C)Cl)CC2
InChIInChI=1S/C14H23ClN2O2S/c1-10(2)12(18)17-8-9-20-14(17)4-6-16(7-5-14)13(19)11(3)15/h10-11H,4-9H2,1-3H3
InChIKeyFTINCLOZEFLUDX-UHFFFAOYSA-N
XLogP2.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3886223
2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3964615
1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one
CID 3636837
2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
CID 3640964
1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 4034139
2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decan-9-yl]propan-1-one
CID 169318384
2-methyl-1-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)propan-1-one
CID 169318458
1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 4239767
N-(3,4-difluorophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3928426
N-(2,4-dimethylphenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42774063
N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3578763
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one (CID 3640968) is 1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCSC12CCN(C(=O)C(C)Cl)CC2.
What is the InChIKey of 1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one?
The InChIKey is FTINCLOZEFLUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S/c1-10(2)12(18)17-8-9-20-14(17)4-6-16(7-5-14)13(19)11(3)15/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one?
1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one has a molecular weight of 318.87 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 3640968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).