tert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate

C34H37BrN2O4S — CID 140899245

IUPACtert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(Oc3ccc(Cc4c(-c5ccc(Br)cc5)sc5cc(O)ccc45)cc3)C2)CC1
InChIInChI=1S/C34H37BrN2O4S/c1-34(2,3)41-33(39)36-16-14-25(15-17-36)37-20-28(21-37)40-27-11-4-22(5-12-27)18-30-29-13-10-26(38)19-31(29)42-32(30)23-6-8-24(35)9-7-23/h4-13,19,25,28,38H,14-18,20-21H2,1-3H3
InChIKeyGKELHZCXIYMDPS-UHFFFAOYSA-N
MW649.65 g/mol
LogP8.09
Rot. Bonds6

About tert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 140899245) has the molecular formula C34H37BrN2O4S and a molecular weight of 649.65 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID140899245
Molecular FormulaC34H37BrN2O4S
Molecular Weight649.65 g/mol
Exact Mass648.17
IUPAC Nametert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(Oc3ccc(Cc4c(-c5ccc(Br)cc5)sc5cc(O)ccc45)cc3)C2)CC1
InChIInChI=1S/C34H37BrN2O4S/c1-34(2,3)41-33(39)36-16-14-25(15-17-36)37-20-28(21-37)40-27-11-4-22(5-12-27)18-30-29-13-10-26(38)19-31(29)42-32(30)23-6-8-24(35)9-7-23/h4-13,19,25,28,38H,14-18,20-21H2,1-3H3
InChIKeyGKELHZCXIYMDPS-UHFFFAOYSA-N
XLogP8.09
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.65
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid
CID 18318543
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate
CID 140899173
[4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 175934210
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 15289231
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-(2H-tetrazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 23019436
tert-butyl 4-[(3R)-4-[(1S)-1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate
CID 15407079
tert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate
CID 69207998

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate (CID 140899245) is tert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC(Oc3ccc(Cc4c(-c5ccc(Br)cc5)sc5cc(O)ccc45)cc3)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is GKELHZCXIYMDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37BrN2O4S/c1-34(2,3)41-33(39)36-16-14-25(15-17-36)37-20-28(21-37)40-27-11-4-22(5-12-27)18-30-29-13-10-26(38)19-31(29)42-32(30)23-6-8-24(35)9-7-23/h4-13,19,25,28,38H,14-18,20-21H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 649.65 g/mol, XLogP of 8.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]methyl]phenoxy]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140899245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).