tert-butyl 4-(1-benzothiophen-2-yl)-3-oxopiperazine-1-carboxylate

C17H20N2O3S — CID 162624834

IUPACtert-butyl 4-(1-benzothiophen-2-yl)-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc3ccccc3s2)C(=O)C1
InChIInChI=1S/C17H20N2O3S/c1-17(2,3)22-16(21)18-8-9-19(14(20)11-18)15-10-12-6-4-5-7-13(12)23-15/h4-7,10H,8-9,11H2,1-3H3
InChIKeyZFWOPMKPTIRKKV-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.48
Rot. Bonds1

About tert-butyl 4-(1-benzothiophen-2-yl)-3-oxopiperazine-1-carboxylate

tert-butyl 4-(1-benzothiophen-2-yl)-3-oxopiperazine-1-carboxylate (PubChem CID 162624834) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is tert-butyl 4-(1-benzothiophen-2-yl)-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-benzothiophen-2-yl)-3-oxopiperazine-1-carboxylate
PubChem CID162624834
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nametert-butyl 4-(1-benzothiophen-2-yl)-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc3ccccc3s2)C(=O)C1
InChIInChI=1S/C17H20N2O3S/c1-17(2,3)22-16(21)18-8-9-19(14(20)11-18)15-10-12-6-4-5-7-13(12)23-15/h4-7,10H,8-9,11H2,1-3H3
InChIKeyZFWOPMKPTIRKKV-UHFFFAOYSA-N
XLogP3.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone
CID 56810624
1-(1-Benzothiophen-2-yl)-4-prop-2-enoylpiperazin-2-one
CID 162624809
(3,4-Difluoro-benzyl)-(3-methyl-benzo[b]thiophen-2-yl)-carbamic acid tert-butyl ester
CID 57920462
4-(6-Fluoro-benzo[b]thiophen-3-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 58817658
4-(2-Fluoro-6-fluoro-benzo[b]thiophen-3-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 58817759
N-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-2-yl)piperazin-1-yl]butyl]-2-methylpropanamide
CID 70200368
CID 89233553
CID 89233553
Tert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate
CID 91359951
Tert-butyl 4-(2-fluoro-6-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate
CID 142164207
Tert-butyl 4-(2-fluoro-1-benzothiophen-4-yl)piperazine-1-carboxylate
CID 146204875
Tert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate
CID 163710584
tert-butyl 2-acetamido-3-phenyl-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 49853341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-benzothiophen-2-yl)-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-benzothiophen-2-yl)-3-oxopiperazine-1-carboxylate (CID 162624834) is tert-butyl 4-(1-benzothiophen-2-yl)-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-benzothiophen-2-yl)-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-benzothiophen-2-yl)-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc3ccccc3s2)C(=O)C1.
What is the InChIKey of tert-butyl 4-(1-benzothiophen-2-yl)-3-oxopiperazine-1-carboxylate?
The InChIKey is ZFWOPMKPTIRKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-17(2,3)22-16(21)18-8-9-19(14(20)11-18)15-10-12-6-4-5-7-13(12)23-15/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-(1-benzothiophen-2-yl)-3-oxopiperazine-1-carboxylate?
tert-butyl 4-(1-benzothiophen-2-yl)-3-oxopiperazine-1-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 3.48, 1 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-2-yl)-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 162624834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).