tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate

C17H28N2O2S — CID 112717934

IUPACtert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCc2ccsc2)CC1
InChIInChI=1S/C17H28N2O2S/c1-17(2,3)21-16(20)19-11-9-18(10-12-19)8-5-4-6-15-7-13-22-14-15/h7,13-14H,4-6,8-12H2,1-3H3
InChIKeyWJUVZLVWZJJCNX-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.62
Rot. Bonds5

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

tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate (PubChem CID 112717934) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate
PubChem CID112717934
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Nametert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCc2ccsc2)CC1
InChIInChI=1S/C17H28N2O2S/c1-17(2,3)21-16(20)19-11-9-18(10-12-19)8-5-4-6-15-7-13-22-14-15/h7,13-14H,4-6,8-12H2,1-3H3
InChIKeyWJUVZLVWZJJCNX-UHFFFAOYSA-N
XLogP3.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 111940735
tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate
CID 112718187
tert-butyl 4-[(2-thiophen-3-ylacetyl)amino]piperidine-1-carboxylate
CID 71629850
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 78915930
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate
CID 113357996
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 6-(2-thiophen-3-ylethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398032
tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate
CID 174179086
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
CID 97176946

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate (CID 112717934) is tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCCc2ccsc2)CC1.
What is the InChIKey of tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate?
The InChIKey is WJUVZLVWZJJCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-17(2,3)21-16(20)19-11-9-18(10-12-19)8-5-4-6-15-7-13-22-14-15/h7,13-14H,4-6,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate?
tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate has a molecular weight of 324.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate is sourced from PubChem (CID 112717934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).