ethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate

C15H24N2O3S2 — CID 71800990

IUPACethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(CSC2=NCCS2)CC1
InChIInChI=1S/C15H24N2O3S2/c1-2-20-14(19)4-3-13(18)17-8-5-12(6-9-17)11-22-15-16-7-10-21-15/h12H,2-11H2,1H3
InChIKeyRKVKEDVZYDYGHS-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.40
Rot. Bonds6

About ethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate

ethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 71800990) has the molecular formula C15H24N2O3S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is ethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate
PubChem CID71800990
Molecular FormulaC15H24N2O3S2
Molecular Weight344.50 g/mol
Exact Mass344.12
IUPAC Nameethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(CSC2=NCCS2)CC1
InChIInChI=1S/C15H24N2O3S2/c1-2-20-14(19)4-3-13(18)17-8-5-12(6-9-17)11-22-15-16-7-10-21-15/h12H,2-11H2,1H3
InChIKeyRKVKEDVZYDYGHS-UHFFFAOYSA-N
XLogP2.40
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 2418894
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-(thiolane-3-carbonyl)piperidine-4-carboxylate
CID 64169395
Ethyl 1-(2-butylsulfanylpropanoyl)piperidine-4-carboxylate
CID 78762051
2-Methylsulfanylethyl 1-acetylpiperidine-4-carboxylate
CID 78832124
Ethyl 1-(4-methylsulfanylbutanoyl)piperidine-4-carboxylate
CID 84324016
Ethyl 1-(3-ethylsulfanylpropanoyl)piperidine-4-carboxylate
CID 87001984
Ethyl 1-(2-methyl-3-methylsulfanylpropanoyl)piperidine-4-carboxylate
CID 113233678

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate (CID 71800990) is ethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC(CSC2=NCCS2)CC1.
What is the InChIKey of ethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is RKVKEDVZYDYGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S2/c1-2-20-14(19)4-3-13(18)17-8-5-12(6-9-17)11-22-15-16-7-10-21-15/h12H,2-11H2,1H3.
What are the key properties of ethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate?
ethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 344.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 71800990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).