tert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate

C23H25BrN4O3S — CID 129388781

IUPACtert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cccc(Nc3nsc4cc(Br)ccc34)c2)COC1
InChIInChI=1S/C23H25BrN4O3S/c1-22(2,3)31-21(29)26-19-12-30-13-23(4,27-19)14-6-5-7-16(10-14)25-20-17-9-8-15(24)11-18(17)32-28-20/h5-11H,12-13H2,1-4H3,(H,25,28)(H,26,27,29)/t23-/m0/s1
InChIKeyFLIMKUSDPFWSAZ-QHCPKHFHSA-N
MW517.45 g/mol
LogP5.97
Rot. Bonds3

About tert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate

tert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate (PubChem CID 129388781) has the molecular formula C23H25BrN4O3S and a molecular weight of 517.45 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
PubChem CID129388781
Molecular FormulaC23H25BrN4O3S
Molecular Weight517.45 g/mol
Exact Mass516.08
IUPAC Nametert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cccc(Nc3nsc4cc(Br)ccc34)c2)COC1
InChIInChI=1S/C23H25BrN4O3S/c1-22(2,3)31-21(29)26-19-12-30-13-23(4,27-19)14-6-5-7-16(10-14)25-20-17-9-8-15(24)11-18(17)32-28-20/h5-11H,12-13H2,1-4H3,(H,25,28)(H,26,27,29)/t23-/m0/s1
InChIKeyFLIMKUSDPFWSAZ-QHCPKHFHSA-N
XLogP5.97
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.45
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 89431952
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388884
tert-butyl N-[(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388885
tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
CID 135139372
(5S)-5-[3-[(6-bromo-1-methylindazol-3-yl)amino]phenyl]-5-methylmorpholin-3-one
CID 129388760
tert-butyl N-[3-[(3-methyloxetan-3-yl)methylamino]phenyl]carbamate
CID 107239965
tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamate
CID 118672491
4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid
CID 170566815
tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
CID 67025378
tert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
CID 67025371
tert-butyl N-(7-bromoquinolin-4-yl)carbamate
CID 71742953
tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate
CID 167574530

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate (CID 129388781) is tert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cccc(Nc3nsc4cc(Br)ccc34)c2)COC1.
What is the InChIKey of tert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate?
The InChIKey is FLIMKUSDPFWSAZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25BrN4O3S/c1-22(2,3)31-21(29)26-19-12-30-13-23(4,27-19)14-6-5-7-16(10-14)25-20-17-9-8-15(24)11-18(17)32-28-20/h5-11H,12-13H2,1-4H3,(H,25,28)(H,26,27,29)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate?
tert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate has a molecular weight of 517.45 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate is sourced from PubChem (CID 129388781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).