methyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate

C17H23N3O2S — CID 124874553

IUPACmethyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate
SMILESCCc1nccn1[C@H]1CCCN([C@H](C(=O)OC)c2ccsc2)C1
InChIInChI=1S/C17H23N3O2S/c1-3-15-18-7-9-20(15)14-5-4-8-19(11-14)16(17(21)22-2)13-6-10-23-12-13/h6-7,9-10,12,14,16H,3-5,8,11H2,1-2H3/t14-,16-/m0/s1
InChIKeyRKYLEWBNGAJUQG-HOCLYGCPSA-N
MW333.46 g/mol
LogP3.06
Rot. Bonds5

About methyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate

methyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate (PubChem CID 124874553) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is methyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate
PubChem CID124874553
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Namemethyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate
SMILESCCc1nccn1[C@H]1CCCN([C@H](C(=O)OC)c2ccsc2)C1
InChIInChI=1S/C17H23N3O2S/c1-3-15-18-7-9-20(15)14-5-4-8-19(11-14)16(17(21)22-2)13-6-10-23-12-13/h6-7,9-10,12,14,16H,3-5,8,11H2,1-2H3/t14-,16-/m0/s1
InChIKeyRKYLEWBNGAJUQG-HOCLYGCPSA-N
XLogP3.06
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate with MolForge

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Related Compounds

2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]ethanone;dihydrochloride
CID 119881391
1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704387
(1-aminocyclopropyl)-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 119881342
[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 95341014
(2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119881387
[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 95342023
3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120503836
(3-aminocyclopentyl)-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 119881362
(3S)-3-(2-ethylimidazol-1-yl)-1-[(2S)-2-methoxypropyl]sulfonylpiperidine
CID 124830392
4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridine-3-carboxamide
CID 133470476
4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 167865024
1-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 95343440

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate?
The IUPAC name of methyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate (CID 124874553) is methyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate.
What is the SMILES notation for methyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate?
The canonical SMILES for methyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate is CCc1nccn1[C@H]1CCCN([C@H](C(=O)OC)c2ccsc2)C1.
What is the InChIKey of methyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate?
The InChIKey is RKYLEWBNGAJUQG-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-3-15-18-7-9-20(15)14-5-4-8-19(11-14)16(17(21)22-2)13-6-10-23-12-13/h6-7,9-10,12,14,16H,3-5,8,11H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate?
methyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate has a molecular weight of 333.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylacetate is sourced from PubChem (CID 124874553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).