ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate

C18H29N3O2S — CID 91796041

IUPACethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(CN3CCCCC3)s2)CC1
InChIInChI=1S/C18H29N3O2S/c1-2-23-18(22)21-12-10-20(11-13-21)15-17-7-6-16(24-17)14-19-8-4-3-5-9-19/h6-7H,2-5,8-15H2,1H3
InChIKeyZJVOSLXLDRFQIP-UHFFFAOYSA-N
MW351.52 g/mol
LogP3.01
Rot. Bonds5

About ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 91796041) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
PubChem CID91796041
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Nameethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(CN3CCCCC3)s2)CC1
InChIInChI=1S/C18H29N3O2S/c1-2-23-18(22)21-12-10-20(11-13-21)15-17-7-6-16(24-17)14-19-8-4-3-5-9-19/h6-7H,2-5,8-15H2,1H3
InChIKeyZJVOSLXLDRFQIP-UHFFFAOYSA-N
XLogP3.01
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
ethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate
CID 18940427
2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 55361410
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
[5-(piperidin-1-ylmethyl)thiophen-2-yl]methanol
CID 14026222
ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 107877674
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
ethyl 1-[(5-fluorothiophen-2-yl)methyl]piperidine-4-carboxylate
CID 50896519
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 46260454

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate (CID 91796041) is ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccc(CN3CCCCC3)s2)CC1.
What is the InChIKey of ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is ZJVOSLXLDRFQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-2-23-18(22)21-12-10-20(11-13-21)15-17-7-6-16(24-17)14-19-8-4-3-5-9-19/h6-7H,2-5,8-15H2,1H3.
What are the key properties of ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 351.52 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 91796041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).