methyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate

C20H27FN2O4S — CID 56567715

IUPACmethyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate
SMILESCOC(=O)CSCCC(=O)N1CCC(C(=O)NCCc2ccccc2F)CC1
InChIInChI=1S/C20H27FN2O4S/c1-27-19(25)14-28-13-9-18(24)23-11-7-16(8-12-23)20(26)22-10-6-15-4-2-3-5-17(15)21/h2-5,16H,6-14H2,1H3,(H,22,26)
InChIKeyDBKAUMXEUIELEZ-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.02
Rot. Bonds9

About methyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate

methyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate (PubChem CID 56567715) has the molecular formula C20H27FN2O4S and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate
PubChem CID56567715
Molecular FormulaC20H27FN2O4S
Molecular Weight410.51 g/mol
Exact Mass410.17
IUPAC Namemethyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate
SMILESCOC(=O)CSCCC(=O)N1CCC(C(=O)NCCc2ccccc2F)CC1
InChIInChI=1S/C20H27FN2O4S/c1-27-19(25)14-28-13-9-18(24)23-11-7-16(8-12-23)20(26)22-10-6-15-4-2-3-5-17(15)21/h2-5,16H,6-14H2,1H3,(H,22,26)
InChIKeyDBKAUMXEUIELEZ-UHFFFAOYSA-N
XLogP2.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxamide
CID 55778984
1-acetyl-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 9268566
1-[3-(4-ethylphenyl)propanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55778891
N-[2-(2-fluorophenyl)ethyl]-1-[2-(trifluoromethylsulfanyl)acetyl]piperidine-4-carboxamide
CID 55779186
ethyl 4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 39709187
1-(cyclopropanecarbonyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 39713860
1-(2,2-dimethylpropanoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 51181932
1-N-cyclopropyl-4-N-[2-(2-fluorophenyl)ethyl]piperidine-1,4-dicarboxamide
CID 113004650
1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779180
1-(2-cyclopent-2-en-1-ylacetyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55778987
1-(5-chloro-2-fluorobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779052
N-[2-(2-fluorophenyl)ethyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 27848033

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate?
The IUPAC name of methyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate (CID 56567715) is methyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate is COC(=O)CSCCC(=O)N1CCC(C(=O)NCCc2ccccc2F)CC1.
What is the InChIKey of methyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate?
The InChIKey is DBKAUMXEUIELEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O4S/c1-27-19(25)14-28-13-9-18(24)23-11-7-16(8-12-23)20(26)22-10-6-15-4-2-3-5-17(15)21/h2-5,16H,6-14H2,1H3,(H,22,26).
What are the key properties of methyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate?
methyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate has a molecular weight of 410.51 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate is sourced from PubChem (CID 56567715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).