tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate

C24H27BrN2O4S — CID 171785641

IUPACtert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(Oc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c(Br)sc2c1
InChIInChI=1S/C24H27BrN2O4S/c1-24(2,3)31-23(28)27-13-11-26(12-14-27)16-5-7-17(8-6-16)30-21-19-10-9-18(29-4)15-20(19)32-22(21)25/h5-10,15H,11-14H2,1-4H3
InChIKeyWOHXFWFOYLVECM-UHFFFAOYSA-N
MW519.46 g/mol
LogP6.52
Rot. Bonds4

About tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate (PubChem CID 171785641) has the molecular formula C24H27BrN2O4S and a molecular weight of 519.46 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate
PubChem CID171785641
Molecular FormulaC24H27BrN2O4S
Molecular Weight519.46 g/mol
Exact Mass518.09
IUPAC Nametert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(Oc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c(Br)sc2c1
InChIInChI=1S/C24H27BrN2O4S/c1-24(2,3)31-23(28)27-13-11-26(12-14-27)16-5-7-17(8-6-16)30-21-19-10-9-18(29-4)15-20(19)32-22(21)25/h5-10,15H,11-14H2,1-4H3
InChIKeyWOHXFWFOYLVECM-UHFFFAOYSA-N
XLogP6.52
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.46
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]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

Related Compounds

tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate
CID 169268417
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate
CID 58817714
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate
CID 140899173
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 5133072
tert-butyl 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate
CID 118525539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate (CID 171785641) is tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate is COc1ccc2c(Oc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c(Br)sc2c1.
What is the InChIKey of tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate?
The InChIKey is WOHXFWFOYLVECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O4S/c1-24(2,3)31-23(28)27-13-11-26(12-14-27)16-5-7-17(8-6-16)30-21-19-10-9-18(29-4)15-20(19)32-22(21)25/h5-10,15H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate has a molecular weight of 519.46 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171785641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).