ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate

C18H26N2O5S2 — CID 31943086

IUPACethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1
InChIInChI=1S/C18H26N2O5S2/c1-2-25-18(22)14-7-10-19(11-8-14)17(21)15-5-3-9-20(13-15)27(23,24)16-6-4-12-26-16/h4,6,12,14-15H,2-3,5,7-11,13H2,1H3/t15-/m0/s1
InChIKeyIMHDTMJLZPXGDR-HNNXBMFYSA-N
MW414.55 g/mol
LogP1.95
Rot. Bonds5

About ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 31943086) has the molecular formula C18H26N2O5S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID31943086
Molecular FormulaC18H26N2O5S2
Molecular Weight414.55 g/mol
Exact Mass414.13
IUPAC Nameethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1
InChIInChI=1S/C18H26N2O5S2/c1-2-25-18(22)14-7-10-19(11-8-14)17(21)15-5-3-9-20(13-15)27(23,24)16-6-4-12-26-16/h4,6,12,14-15H,2-3,5,7-11,13H2,1H3/t15-/m0/s1
InChIKeyIMHDTMJLZPXGDR-HNNXBMFYSA-N
XLogP1.95
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

piperidin-1-yl-[1-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)piperidin-4-yl]methanone
CID 55428093
N,N-diethyl-2-[4-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]acetamide
CID 55447148
[(3S)-3-methylpiperidin-1-yl]-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 51607049
ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 126234271
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 43886524
[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 30124703
1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 41074973
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 92802348
ethyl 1-[2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxypropanoyl]piperidine-4-carboxylate
CID 42901401
N-propyl-2-[4-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]acetamide
CID 55415067
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate (CID 31943086) is ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1.
What is the InChIKey of ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is IMHDTMJLZPXGDR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O5S2/c1-2-25-18(22)14-7-10-19(11-8-14)17(21)15-5-3-9-20(13-15)27(23,24)16-6-4-12-26-16/h4,6,12,14-15H,2-3,5,7-11,13H2,1H3/t15-/m0/s1.
What are the key properties of ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 31943086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).