ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate

C22H36N4O2S — CID 45228014

IUPACethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(Cc3cc(CN4CCCC4)cs3)C2)CC1
InChIInChI=1S/C22H36N4O2S/c1-2-28-22(27)26-12-10-25(11-13-26)20-6-5-9-24(16-20)17-21-14-19(18-29-21)15-23-7-3-4-8-23/h14,18,20H,2-13,15-17H2,1H3
InChIKeyFYRMQXSLTFTDAZ-UHFFFAOYSA-N
MW420.62 g/mol
LogP3.08
Rot. Bonds6

About ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 45228014) has the molecular formula C22H36N4O2S and a molecular weight of 420.62 g/mol. Its IUPAC name is ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID45228014
Molecular FormulaC22H36N4O2S
Molecular Weight420.62 g/mol
Exact Mass420.26
IUPAC Nameethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(Cc3cc(CN4CCCC4)cs3)C2)CC1
InChIInChI=1S/C22H36N4O2S/c1-2-28-22(27)26-12-10-25(11-13-26)20-6-5-9-24(16-20)17-21-14-19(18-29-21)15-23-7-3-4-8-23/h14,18,20H,2-13,15-17H2,1H3
InChIKeyFYRMQXSLTFTDAZ-UHFFFAOYSA-N
XLogP3.08
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

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ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate (CID 45228014) is ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCCN(Cc3cc(CN4CCCC4)cs3)C2)CC1.
What is the InChIKey of ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is FYRMQXSLTFTDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2S/c1-2-28-22(27)26-12-10-25(11-13-26)20-6-5-9-24(16-20)17-21-14-19(18-29-21)15-23-7-3-4-8-23/h14,18,20H,2-13,15-17H2,1H3.
What are the key properties of ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 420.62 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45228014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).