tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate

C17H28N2O2S — CID 112718187

IUPACtert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate
SMILESCc1ccsc1CCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H28N2O2S/c1-14-7-13-22-15(14)6-5-8-18-9-11-19(12-10-18)16(20)21-17(2,3)4/h7,13H,5-6,8-12H2,1-4H3
InChIKeyDKJGHWLIMLSOJI-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.54
Rot. Bonds4

About tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate

tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate (PubChem CID 112718187) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate
PubChem CID112718187
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Nametert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate
SMILESCc1ccsc1CCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H28N2O2S/c1-14-7-13-22-15(14)6-5-8-18-9-11-19(12-10-18)16(20)21-17(2,3)4/h7,13H,5-6,8-12H2,1-4H3
InChIKeyDKJGHWLIMLSOJI-UHFFFAOYSA-N
XLogP3.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate
CID 112717934
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate
CID 174179086
tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate
CID 103982485
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate
CID 104933492
tert-butyl 4-[2-(4-methyl-3-pyridinyl)ethyl]piperazine-1-carboxylate
CID 172908006
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid
CID 134129754
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid
CID 58575809

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate (CID 112718187) is tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate is Cc1ccsc1CCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate?
The InChIKey is DKJGHWLIMLSOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-14-7-13-22-15(14)6-5-8-18-9-11-19(12-10-18)16(20)21-17(2,3)4/h7,13H,5-6,8-12H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate has a molecular weight of 324.49 g/mol, XLogP of 3.54, 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-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 112718187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).