N-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide

C21H31FN2O4S — CID 60502161

IUPACN-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)CN1CCC(Cc2cccc(F)c2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H31FN2O4S/c1-28-11-10-24(20-7-12-29(26,27)16-20)21(25)15-23-8-5-17(6-9-23)13-18-3-2-4-19(22)14-18/h2-4,14,17,20H,5-13,15-16H2,1H3
InChIKeyMNGAYTXBSHFGRD-UHFFFAOYSA-N
MW426.55 g/mol
LogP1.74
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide

N-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 60502161) has the molecular formula C21H31FN2O4S and a molecular weight of 426.55 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID60502161
Molecular FormulaC21H31FN2O4S
Molecular Weight426.55 g/mol
Exact Mass426.20
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)CN1CCC(Cc2cccc(F)c2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H31FN2O4S/c1-28-11-10-24(20-7-12-29(26,27)16-20)21(25)15-23-8-5-17(6-9-23)13-18-3-2-4-19(22)14-18/h2-4,14,17,20H,5-13,15-16H2,1H3
InChIKeyMNGAYTXBSHFGRD-UHFFFAOYSA-N
XLogP1.74
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-(2-methoxyethyl)urea
CID 108901231
2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide
CID 108507035
2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-methyl-N-phenylacetamide
CID 60502457
2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 60502323
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 40871148
N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
CID 108523631
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-methylbenzamide
CID 40643491
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55382251
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyethoxy)-N-(2-methoxyethyl)acetamide
CID 103606749
2-(4-aminopyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)acetamide
CID 61140908
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 9288705
N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527257

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide (CID 60502161) is N-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide is COCCN(C(=O)CN1CCC(Cc2cccc(F)c2)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is MNGAYTXBSHFGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O4S/c1-28-11-10-24(20-7-12-29(26,27)16-20)21(25)15-23-8-5-17(6-9-23)13-18-3-2-4-19(22)14-18/h2-4,14,17,20H,5-13,15-16H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 426.55 g/mol, XLogP of 1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 60502161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).