tert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate

C16H26N2O2S — CID 22393654

IUPACtert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCc2cccs2)CC1
InChIInChI=1S/C16H26N2O2S/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)8-4-6-14-7-5-13-21-14/h5,7,13H,4,6,8-12H2,1-3H3
InChIKeyBRLMQGVPSLJRHW-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate

tert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate (PubChem CID 22393654) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is tert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate
PubChem CID22393654
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Nametert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCc2cccs2)CC1
InChIInChI=1S/C16H26N2O2S/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)8-4-6-14-7-5-13-21-14/h5,7,13H,4,6,8-12H2,1-3H3
InChIKeyBRLMQGVPSLJRHW-UHFFFAOYSA-N
XLogP3.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate (CID 22393654) is tert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCc2cccs2)CC1.
What is the InChIKey of tert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate?
The InChIKey is BRLMQGVPSLJRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)8-4-6-14-7-5-13-21-14/h5,7,13H,4,6,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate?
tert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate has a molecular weight of 310.46 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-thiophen-2-ylpropyl)piperazine-1-carboxylate is sourced from PubChem (CID 22393654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).