tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate

C18H22N2O3S — CID 90062129

IUPACtert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2csc3ccccc23)C(=O)C1
InChIInChI=1S/C18H22N2O3S/c1-18(2,3)23-17(22)20-9-8-19(16(21)11-20)10-13-12-24-15-7-5-4-6-14(13)15/h4-7,12H,8-11H2,1-3H3
InChIKeyCXVGFONFQORMOU-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate

tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate (PubChem CID 90062129) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate
PubChem CID90062129
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Nametert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2csc3ccccc23)C(=O)C1
InChIInChI=1S/C18H22N2O3S/c1-18(2,3)23-17(22)20-9-8-19(16(21)11-20)10-13-12-24-15-7-5-4-6-14(13)15/h4-7,12H,8-11H2,1-3H3
InChIKeyCXVGFONFQORMOU-UHFFFAOYSA-N
XLogP3.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate
CID 103696007
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664
tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 175880557
1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 51087745
tert-butyl 4-[[4-(2-aminoethyl)phenyl]methyl]-3-oxopiperazine-1-carboxylate
CID 59239841
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447601
tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 71512889
sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
CID 23682953
tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate
CID 97071912
tert-butyl 4-decyl-3-oxopiperazine-1-carboxylate
CID 70137747
tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate
CID 60518444
tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxopiperazine-1-carboxylate
CID 11045432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate (CID 90062129) is tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2csc3ccccc23)C(=O)C1.
What is the InChIKey of tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate?
The InChIKey is CXVGFONFQORMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-18(2,3)23-17(22)20-9-8-19(16(21)11-20)10-13-12-24-15-7-5-4-6-14(13)15/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate?
tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 90062129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).