methyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate

C25H26N6O5S — CID 176959972

IUPACmethyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate
SMILESCOC(=O)NCC1=CN(Cc2cc(OC)c3c(NS(=O)c4cccc5c(C)ccnc45)noc3c2)NC1
InChIInChI=1S/C25H26N6O5S/c1-15-7-8-26-23-18(15)5-4-6-21(23)37(33)30-24-22-19(34-2)9-16(10-20(22)36-29-24)13-31-14-17(12-28-31)11-27-25(32)35-3/h4-10,14,28H,11-13H2,1-3H3,(H,27,32)(H,29,30)
InChIKeyNWYZMIVZTGUMAL-UHFFFAOYSA-N
MW522.59 g/mol
LogP3.39
Rot. Bonds8

About methyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate

methyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate (PubChem CID 176959972) has the molecular formula C25H26N6O5S and a molecular weight of 522.59 g/mol. Its IUPAC name is methyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate
PubChem CID176959972
Molecular FormulaC25H26N6O5S
Molecular Weight522.59 g/mol
Exact Mass522.17
IUPAC Namemethyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate
SMILESCOC(=O)NCC1=CN(Cc2cc(OC)c3c(NS(=O)c4cccc5c(C)ccnc45)noc3c2)NC1
InChIInChI=1S/C25H26N6O5S/c1-15-7-8-26-23-18(15)5-4-6-21(23)37(33)30-24-22-19(34-2)9-16(10-20(22)36-29-24)13-31-14-17(12-28-31)11-27-25(32)35-3/h4-10,14,28H,11-13H2,1-3H3,(H,27,32)(H,29,30)
InChIKeyNWYZMIVZTGUMAL-UHFFFAOYSA-N
XLogP3.39
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate with MolForge

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Related Compounds

N-[[2-[[3-[[2-(2-acetamidoethoxy)-5-ethylphenyl]sulfanylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]-2-fluoroprop-2-enamide
CID 176960166
methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfinamoyl]benzoate
CID 169217485
2,6-dimethoxy-N-[4-methoxy-6-[(3-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfinamide
CID 155423026
1-(methoxymethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]cyclopropane-1-sulfinamide
CID 155744871
1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide
CID 155744867
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide
CID 155744845
2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide
CID 155744850
N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411223
2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide
CID 155744843
2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411206
methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate
CID 169078886
3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid
CID 170168999

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate?
The IUPAC name of methyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate (CID 176959972) is methyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate is COC(=O)NCC1=CN(Cc2cc(OC)c3c(NS(=O)c4cccc5c(C)ccnc45)noc3c2)NC1.
What is the InChIKey of methyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate?
The InChIKey is NWYZMIVZTGUMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5S/c1-15-7-8-26-23-18(15)5-4-6-21(23)37(33)30-24-22-19(34-2)9-16(10-20(22)36-29-24)13-31-14-17(12-28-31)11-27-25(32)35-3/h4-10,14,28H,11-13H2,1-3H3,(H,27,32)(H,29,30).
What are the key properties of methyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate?
methyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate has a molecular weight of 522.59 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 176959972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).