tert-butyl 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate

C17H20F2N2O2S — CID 58817759

IUPACtert-butyl 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(F)sc3cc(F)ccc23)CC1
InChIInChI=1S/C17H20F2N2O2S/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)14-12-5-4-11(18)10-13(12)24-15(14)19/h4-5,10H,6-9H2,1-3H3
InChIKeyKZPOQGWRYFPEDS-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.24
Rot. Bonds1

About tert-butyl 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate

tert-butyl 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate (PubChem CID 58817759) has the molecular formula C17H20F2N2O2S and a molecular weight of 354.42 g/mol. Its IUPAC name is tert-butyl 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate
PubChem CID58817759
Molecular FormulaC17H20F2N2O2S
Molecular Weight354.42 g/mol
Exact Mass354.12
IUPAC Nametert-butyl 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(F)sc3cc(F)ccc23)CC1
InChIInChI=1S/C17H20F2N2O2S/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)14-12-5-4-11(18)10-13(12)24-15(14)19/h4-5,10H,6-9H2,1-3H3
InChIKeyKZPOQGWRYFPEDS-UHFFFAOYSA-N
XLogP4.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

HP 236
CID 131396
3-{4-[4-(6-Fluoro-benzo[b]thiophen-3-yl)-piperazin-1-yl]-butyl}-5,5-dimethyl-thiazolidin-4-one
CID 10812139
Tert-butyl 4-(benzo[b]thiophen-2-yl)-3-oxopiperazine-1-carboxylate
CID 162624834
N-[4-[4-(6-fluorobenzo[b]thien-3-yl)-1-piperazinyl]butyl]-2-methyl-propanamide
CID 9864520
N-Acetyl-N-[4-[4-(6-fluorobenzo[b]thien-3-yl)-1-piperazinyl]butyl]-2-methyl-propanamide
CID 10047715
N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide
CID 18980217
N-[4-[4-(6-fluorobenzo[b]thien-3-yl)-1-piperazinyl]butyl]-acetamide
CID 18980225
N-butyl-N-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]acetamide
CID 22373373
N-butyl-N-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-2-hydroxy-2-methylpropanamide
CID 22373381
1-Butyl-4-(6-fluoro-1-benzothiophen-3-yl)piperazine
CID 22373383
4-(2-Bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid
CID 23112431
4-(2,6-Difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid
CID 23112467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate (CID 58817759) is tert-butyl 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(F)sc3cc(F)ccc23)CC1.
What is the InChIKey of tert-butyl 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The InChIKey is KZPOQGWRYFPEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2S/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)14-12-5-4-11(18)10-13(12)24-15(14)19/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate has a molecular weight of 354.42 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 58817759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).