methyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate

C18H21Cl2NO4S — CID 56567769

IUPACmethyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate
SMILESCOC(=O)CSCCC(=O)N1CCC(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H21Cl2NO4S/c1-25-17(23)11-26-9-6-16(22)21-7-4-12(5-8-21)18(24)13-2-3-14(19)15(20)10-13/h2-3,10,12H,4-9,11H2,1H3
InChIKeySBZGXKQGKAEXJG-UHFFFAOYSA-N
MW418.34 g/mol
LogP3.71
Rot. Bonds7

About methyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate

methyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate (PubChem CID 56567769) has the molecular formula C18H21Cl2NO4S and a molecular weight of 418.34 g/mol. Its IUPAC name is methyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate
PubChem CID56567769
Molecular FormulaC18H21Cl2NO4S
Molecular Weight418.34 g/mol
Exact Mass417.06
IUPAC Namemethyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate
SMILESCOC(=O)CSCCC(=O)N1CCC(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H21Cl2NO4S/c1-25-17(23)11-26-9-6-16(22)21-7-4-12(5-8-21)18(24)13-2-3-14(19)15(20)10-13/h2-3,10,12H,4-9,11H2,1H3
InChIKeySBZGXKQGKAEXJG-UHFFFAOYSA-N
XLogP3.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-N,N-diethyl-5-oxopentanamide
CID 56520872
1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 55956642
7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55955626
3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one
CID 55956130
(3,4-dichlorophenyl)-[1-[(1S,2S)-2-methylcyclopropanecarbonyl]piperidin-4-yl]methanone
CID 94796993
cyclopropyl-(3,4-dichlorophenyl)methanone
CID 19806646
3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 55955876
1-butanoyl-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 113008513
methyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate
CID 56567715
1-[3-[4-(3,4-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 55980544
methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 84581364
3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 55955874

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate?
The IUPAC name of methyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate (CID 56567769) is methyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate is COC(=O)CSCCC(=O)N1CCC(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of methyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate?
The InChIKey is SBZGXKQGKAEXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO4S/c1-25-17(23)11-26-9-6-16(22)21-7-4-12(5-8-21)18(24)13-2-3-14(19)15(20)10-13/h2-3,10,12H,4-9,11H2,1H3.
What are the key properties of methyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate?
methyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate has a molecular weight of 418.34 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate is sourced from PubChem (CID 56567769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).