tert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate

C18H23FN2O2S — CID 163710584

IUPACtert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate
SMILESCc1sc2cc(F)ccc2c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H23FN2O2S/c1-12-16(14-6-5-13(19)11-15(14)24-12)20-7-9-21(10-8-20)17(22)23-18(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyKIWJIAWBJPGOIB-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.41
Rot. Bonds1

About tert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate

tert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate (PubChem CID 163710584) has the molecular formula C18H23FN2O2S and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate
PubChem CID163710584
Molecular FormulaC18H23FN2O2S
Molecular Weight350.46 g/mol
Exact Mass350.15
IUPAC Nametert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate
SMILESCc1sc2cc(F)ccc2c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H23FN2O2S/c1-12-16(14-6-5-13(19)11-15(14)24-12)20-7-9-21(10-8-20)17(22)23-18(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyKIWJIAWBJPGOIB-UHFFFAOYSA-N
XLogP4.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.41
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-(1-hydroxy-1-methyl-ethyl)-thiazolidin-4-one
CID 10694912
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate (CID 163710584) is tert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate is Cc1sc2cc(F)ccc2c1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The InChIKey is KIWJIAWBJPGOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2S/c1-12-16(14-6-5-13(19)11-15(14)24-12)20-7-9-21(10-8-20)17(22)23-18(2,3)4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-fluoro-2-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 163710584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).