tert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate

C22H24N2O2S — CID 18790543

IUPACtert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCSc2ccnc3ccccc23)cc1
InChIInChI=1S/C22H24N2O2S/c1-22(2,3)26-21(25)24-17-10-8-16(9-11-17)13-15-27-20-12-14-23-19-7-5-4-6-18(19)20/h4-12,14H,13,15H2,1-3H3,(H,24,25)
InChIKeyIUNPPDXCHLGMBG-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.92
Rot. Bonds5

About tert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate

tert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate (PubChem CID 18790543) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is tert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate
PubChem CID18790543
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Nametert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCSc2ccnc3ccccc23)cc1
InChIInChI=1S/C22H24N2O2S/c1-22(2,3)26-21(25)24-17-10-8-16(9-11-17)13-15-27-20-12-14-23-19-7-5-4-6-18(19)20/h4-12,14H,13,15H2,1-3H3,(H,24,25)
InChIKeyIUNPPDXCHLGMBG-UHFFFAOYSA-N
XLogP5.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
CID 54197317
tert-butyl N-[4-[4-[4-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate
CID 46866943
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate
CID 46866944
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
tert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate
CID 164926450
methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate
CID 66115356
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
CID 66988932
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
tert-butyl N-[2-(quinolin-4-ylmethylamino)propyl]carbamate
CID 107248566

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate (CID 18790543) is tert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CCSc2ccnc3ccccc23)cc1.
What is the InChIKey of tert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate?
The InChIKey is IUNPPDXCHLGMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-22(2,3)26-21(25)24-17-10-8-16(9-11-17)13-15-27-20-12-14-23-19-7-5-4-6-18(19)20/h4-12,14H,13,15H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate?
tert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate has a molecular weight of 380.51 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate is sourced from PubChem (CID 18790543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).