ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate

C13H20N2O3S2 — CID 2418894

IUPACethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSC2=NCCS2)CC1
InChIInChI=1S/C13H20N2O3S2/c1-2-18-12(17)10-3-6-15(7-4-10)11(16)9-20-13-14-5-8-19-13/h10H,2-9H2,1H3
InChIKeyJXIDDEHMSGNCEU-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.62
Rot. Bonds4

About ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate (PubChem CID 2418894) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
PubChem CID2418894
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Nameethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSC2=NCCS2)CC1
InChIInChI=1S/C13H20N2O3S2/c1-2-18-12(17)10-3-6-15(7-4-10)11(16)9-20-13-14-5-8-19-13/h10H,2-9H2,1H3
InChIKeyJXIDDEHMSGNCEU-UHFFFAOYSA-N
XLogP1.62
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-(4-(((4,5-dihydrothiazol-2-yl)thio)methyl)piperidin-1-yl)-4-oxobutanoate
CID 71800990
Ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate
CID 3064479
Ethyl 1-[2-[(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate
CID 143885970
Ethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate
CID 43403858
Ethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate
CID 43404233
Ethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate
CID 43404235
Ethyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate
CID 43404236
Methyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate
CID 43404785
Methyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate
CID 43404787
Methyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate
CID 43404788
Ethyl 1-(2-propan-2-ylsulfanylacetyl)piperidine-4-carboxylate
CID 43423854
Methyl 1-(2-propan-2-ylsulfanylacetyl)piperidine-4-carboxylate
CID 43423864

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate (CID 2418894) is ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSC2=NCCS2)CC1.
What is the InChIKey of ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate?
The InChIKey is JXIDDEHMSGNCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-2-18-12(17)10-3-6-15(7-4-10)11(16)9-20-13-14-5-8-19-13/h10H,2-9H2,1H3.
What are the key properties of ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate has a molecular weight of 316.45 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2418894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).