tert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate

C24H31N3O6S — CID 155586217

IUPACtert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
SMILESCSc1cc(Oc2ccnc3c2OCCN3C(=O)OC(C)(C)C)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H31N3O6S/c1-23(2,3)32-21(28)26-16-9-8-15(14-18(16)34-7)31-17-10-11-25-20-19(17)30-13-12-27(20)22(29)33-24(4,5)6/h8-11,14H,12-13H2,1-7H3,(H,26,28)
InChIKeySHBNQQLHLJLRLV-UHFFFAOYSA-N
MW489.59 g/mol
LogP6.08
Rot. Bonds4

About tert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate

tert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (PubChem CID 155586217) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is tert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
PubChem CID155586217
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Nametert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
SMILESCSc1cc(Oc2ccnc3c2OCCN3C(=O)OC(C)(C)C)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H31N3O6S/c1-23(2,3)32-21(28)26-16-9-8-15(14-18(16)34-7)31-17-10-11-25-20-19(17)30-13-12-27(20)22(29)33-24(4,5)6/h8-11,14H,12-13H2,1-7H3,(H,26,28)
InChIKeySHBNQQLHLJLRLV-UHFFFAOYSA-N
XLogP6.08
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate with MolForge

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Related Compounds

tert-butyl N-[4-[(2,3-diamino-4-pyridinyl)oxy]-2-methylphenyl]carbamate
CID 155586465
tert-butyl N-([1,3]dioxolo[4,5-b]pyridin-7-yl)carbamate
CID 68546563
tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
CID 142478107
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
CID 156860553
tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate
CID 155586353
CID 175896370
CID 175896370
tert-butyl N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]carbamate
CID 166543796
tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 46737977
tert-butyl N-[4-methoxy-2-(4-methylsulfanylbutylamino)phenyl]carbamate
CID 107239738
tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate
CID 155586563
tert-butyl N-(8-hydroxyquinolin-5-yl)carbamate
CID 66916666
tert-butyl N-[4-[[2-(3,5-dimethylanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamate
CID 140750480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The IUPAC name of tert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (CID 155586217) is tert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is CSc1cc(Oc2ccnc3c2OCCN3C(=O)OC(C)(C)C)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The InChIKey is SHBNQQLHLJLRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-23(2,3)32-21(28)26-16-9-8-15(14-18(16)34-7)31-17-10-11-25-20-19(17)30-13-12-27(20)22(29)33-24(4,5)6/h8-11,14H,12-13H2,1-7H3,(H,26,28).
What are the key properties of tert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
tert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate has a molecular weight of 489.59 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylphenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 155586217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).