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

C18H23FN2O2S — CID 142164207

IUPACtert-butyl 4-(2-fluoro-6-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate
SMILESCc1ccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)sc2c1
InChIInChI=1S/C18H23FN2O2S/c1-12-5-6-13-14(11-12)24-16(19)15(13)20-7-9-21(10-8-20)17(22)23-18(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyNTOSGXWJLMCTKU-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.41
Rot. Bonds1

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

tert-butyl 4-(2-fluoro-6-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate (PubChem CID 142164207) has the molecular formula C18H23FN2O2S and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl 4-(2-fluoro-6-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluoro-6-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate
PubChem CID142164207
Molecular FormulaC18H23FN2O2S
Molecular Weight350.46 g/mol
Exact Mass350.15
IUPAC Nametert-butyl 4-(2-fluoro-6-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate
SMILESCc1ccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)sc2c1
InChIInChI=1S/C18H23FN2O2S/c1-12-5-6-13-14(11-12)24-16(19)15(13)20-7-9-21(10-8-20)17(22)23-18(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyNTOSGXWJLMCTKU-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluoro-6-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-fluoro-6-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate (CID 142164207) is tert-butyl 4-(2-fluoro-6-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-fluoro-6-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-fluoro-6-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate is Cc1ccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)sc2c1.
What is the InChIKey of tert-butyl 4-(2-fluoro-6-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The InChIKey is NTOSGXWJLMCTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2S/c1-12-5-6-13-14(11-12)24-16(19)15(13)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-(2-fluoro-6-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(2-fluoro-6-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-(2-fluoro-6-methyl-1-benzothiophen-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 142164207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).