tert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate

C32H37N3O3S — CID 171471580

IUPACtert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5cccc(SC(C)(C)C)c5)coc4c3)cc2)CC1
InChIInChI=1S/C32H37N3O3S/c1-31(2,3)38-30(36)35-16-14-34(15-17-35)25-12-10-22(11-13-25)24-19-28-29(33-20-24)27(21-37-28)23-8-7-9-26(18-23)39-32(4,5)6/h7-13,18-21H,14-17H2,1-6H3
InChIKeyQTOXEYJQTDYPHT-UHFFFAOYSA-N
MW543.73 g/mol
LogP8.11
Rot. Bonds4

About tert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate (PubChem CID 171471580) has the molecular formula C32H37N3O3S and a molecular weight of 543.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate
PubChem CID171471580
Molecular FormulaC32H37N3O3S
Molecular Weight543.73 g/mol
Exact Mass543.26
IUPAC Nametert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5cccc(SC(C)(C)C)c5)coc4c3)cc2)CC1
InChIInChI=1S/C32H37N3O3S/c1-31(2,3)38-30(36)35-16-14-34(15-17-35)25-12-10-22(11-13-25)24-19-28-29(33-20-24)27(21-37-28)23-8-7-9-26(18-23)39-32(4,5)6/h7-13,18-21H,14-17H2,1-6H3
InChIKeyQTOXEYJQTDYPHT-UHFFFAOYSA-N
XLogP8.11
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate
CID 171471468
6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine
CID 171471479
[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methanamine
CID 171471594
6-(4-piperazin-1-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]furo[3,2-b]pyridine
CID 171471559
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
ethane;5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 145001741
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane
CID 144698217
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 4-[4-(2-chloro-6-morpholin-4-yl-4-pyridinyl)phenyl]piperazine-1-carboxylate
CID 86672044
tert-butyl 4-[4-(2H-oxazet-4-yl)phenyl]piperazine-1-carboxylate
CID 142155750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate (CID 171471580) is tert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5cccc(SC(C)(C)C)c5)coc4c3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is QTOXEYJQTDYPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3S/c1-31(2,3)38-30(36)35-16-14-34(15-17-35)25-12-10-22(11-13-25)24-19-28-29(33-20-24)27(21-37-28)23-8-7-9-26(18-23)39-32(4,5)6/h7-13,18-21H,14-17H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 543.73 g/mol, XLogP of 8.11, 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-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171471580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).