ethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate

C18H28N2O3S — CID 2384875

IUPACethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCN2CCC(C)CC2)sc(C)c1C
InChIInChI=1S/C18H28N2O3S/c1-5-23-18(22)16-13(3)14(4)24-17(16)19-15(21)8-11-20-9-6-12(2)7-10-20/h12H,5-11H2,1-4H3,(H,19,21)
InChIKeyMCCHZXAHRLXVED-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.60
Rot. Bonds6

About ethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate (PubChem CID 2384875) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate
PubChem CID2384875
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Nameethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCN2CCC(C)CC2)sc(C)c1C
InChIInChI=1S/C18H28N2O3S/c1-5-23-18(22)16-13(3)14(4)24-17(16)19-15(21)8-11-20-9-6-12(2)7-10-20/h12H,5-11H2,1-4H3,(H,19,21)
InChIKeyMCCHZXAHRLXVED-UHFFFAOYSA-N
XLogP3.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379662
diethyl 3-methyl-5-(3-morpholin-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
CID 1182906
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
ethyl 2-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 112826257
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2700889
ethyl 2-[(2-cyclobutylacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 103714168
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
ethyl 2-[3-(4-methylpiperidin-1-yl)propanoylamino]benzoate
CID 109014620
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid
CID 45042437
ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61259644
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19557462
ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19556260

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate (CID 2384875) is ethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCN2CCC(C)CC2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate?
The InChIKey is MCCHZXAHRLXVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-5-23-18(22)16-13(3)14(4)24-17(16)19-15(21)8-11-20-9-6-12(2)7-10-20/h12H,5-11H2,1-4H3,(H,19,21).
What are the key properties of ethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 352.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2384875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).