methyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate

C18H29NO2S — CID 121305291

IUPACmethyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(CCC2CCN(C(C)(C)C)CC2)c1C
InChIInChI=1S/C18H29NO2S/c1-13-15(17(20)21-5)12-22-16(13)7-6-14-8-10-19(11-9-14)18(2,3)4/h12,14H,6-11H2,1-5H3
InChIKeyDMAJHDDSXTXDEE-UHFFFAOYSA-N
MW323.50 g/mol
LogP4.29
Rot. Bonds4

About methyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate

methyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate (PubChem CID 121305291) has the molecular formula C18H29NO2S and a molecular weight of 323.50 g/mol. Its IUPAC name is methyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate
PubChem CID121305291
Molecular FormulaC18H29NO2S
Molecular Weight323.50 g/mol
Exact Mass323.19
IUPAC Namemethyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(CCC2CCN(C(C)(C)C)CC2)c1C
InChIInChI=1S/C18H29NO2S/c1-13-15(17(20)21-5)12-22-16(13)7-6-14-8-10-19(11-9-14)18(2,3)4/h12,14H,6-11H2,1-5H3
InChIKeyDMAJHDDSXTXDEE-UHFFFAOYSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[1-(1-tert-butylpiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate
CID 157104482
methyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate
CID 175743110
methyl 5-[1-(2,2-dimethylpropanoyloxy)piperidine-4-carbonyl]-4-methylthiophene-3-carboxylate
CID 174782920
dimethyl 3-methylthiophene-2,4-dicarboxylate
CID 673684
tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)ethenyl]piperidine-1-carboxylate
CID 121314985
tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate
CID 123447566
methyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate
CID 121314951
methyl 5-[(4-aminocyclohexyl)-ethylamino]-4-methylthiophene-3-carboxylate
CID 126623935
methyl 5-(cyclopropylcarbamoylamino)-4-methylthiophene-3-carboxylate
CID 154751859
methyl 5-methyl-2-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655467
dimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate
CID 90948749
methyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate
CID 90272623

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate (CID 121305291) is methyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate is COC(=O)c1csc(CCC2CCN(C(C)(C)C)CC2)c1C.
What is the InChIKey of methyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate?
The InChIKey is DMAJHDDSXTXDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2S/c1-13-15(17(20)21-5)12-22-16(13)7-6-14-8-10-19(11-9-14)18(2,3)4/h12,14H,6-11H2,1-5H3.
What are the key properties of methyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate?
methyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate has a molecular weight of 323.50 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 121305291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).