ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate

C22H27NO3S — CID 24817222

IUPACethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2sccc2C)C1
InChIInChI=1S/C22H27NO3S/c1-4-26-21(25)22(14-18-9-6-5-8-16(18)2)11-7-12-23(15-22)20(24)19-17(3)10-13-27-19/h5-6,8-10,13H,4,7,11-12,14-15H2,1-3H3
InChIKeyULSNONSDYNIVCE-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.39
Rot. Bonds5

About ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate

ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate (PubChem CID 24817222) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate
PubChem CID24817222
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Nameethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2sccc2C)C1
InChIInChI=1S/C22H27NO3S/c1-4-26-21(25)22(14-18-9-6-5-8-16(18)2)11-7-12-23(15-22)20(24)19-17(3)10-13-27-19/h5-6,8-10,13H,4,7,11-12,14-15H2,1-3H3
InChIKeyULSNONSDYNIVCE-UHFFFAOYSA-N
XLogP4.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

SR8278
CID 53393127
2-Methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 3245099
Ethyl 1-[(5-acetyl-3-thienyl)methyl]-4-(2-phenylethyl)-4-piperidinecarboxylate
CID 16190507
Ethyl 1-[(5-acetyl-3-thienyl)methyl]-4-benzyl-4-piperidinecarboxylate
CID 16190552
(3-Methylol-3-phenethyl-piperidino)-(2-thienyl)methanone
CID 24816681
Ethyl 3-(4-fluorobenzyl)-1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinecarboxylate
CID 45192756
{4-Benzyl-1-[(3-methyl-2-thienyl)carbonyl]piperidin-4-yl}methanol
CID 16188737
{3-Benzyl-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methanol
CID 24790078
1-[5-[3-(Hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 24790656
[3-(2-Fluorobenzyl)-3-methylol-piperidino]-(3-methyl-2-thienyl)methanone
CID 24818922
Ethyl 1-(4-phenylthiophene-2-carbonyl)azepane-4-carboxylate
CID 49791385
Ethyl 3-(2-fluorobenzyl)-1-(2-thienylcarbonyl)-3-piperidinecarboxylate
CID 45195714

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate (CID 24817222) is ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2sccc2C)C1.
What is the InChIKey of ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is ULSNONSDYNIVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-4-26-21(25)22(14-18-9-6-5-8-16(18)2)11-7-12-23(15-22)20(24)19-17(3)10-13-27-19/h5-6,8-10,13H,4,7,11-12,14-15H2,1-3H3.
What are the key properties of ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate?
ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 24817222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).