tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate

C27H31N5O6S — CID 169217469

IUPACtert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate
SMILESCOc1ccccc1S(=O)Nc1noc2cc(Cn3cc(CNC(=O)OC(C)(C)C)cn3)cc(OC3CC3)c12
InChIInChI=1S/C27H31N5O6S/c1-27(2,3)37-26(33)28-13-18-14-29-32(16-18)15-17-11-21(36-19-9-10-19)24-22(12-17)38-30-25(24)31-39(34)23-8-6-5-7-20(23)35-4/h5-8,11-12,14,16,19H,9-10,13,15H2,1-4H3,(H,28,33)(H,30,31)
InChIKeyRXZXMKGYPDNEES-UHFFFAOYSA-N
MW553.64 g/mol
LogP4.78
Rot. Bonds10

About tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate (PubChem CID 169217469) has the molecular formula C27H31N5O6S and a molecular weight of 553.64 g/mol. Its IUPAC name is tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate
PubChem CID169217469
Molecular FormulaC27H31N5O6S
Molecular Weight553.64 g/mol
Exact Mass553.20
IUPAC Nametert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate
SMILESCOc1ccccc1S(=O)Nc1noc2cc(Cn3cc(CNC(=O)OC(C)(C)C)cn3)cc(OC3CC3)c12
InChIInChI=1S/C27H31N5O6S/c1-27(2,3)37-26(33)28-13-18-14-29-32(16-18)15-17-11-21(36-19-9-10-19)24-22(12-17)38-30-25(24)31-39(34)23-8-6-5-7-20(23)35-4/h5-8,11-12,14,16,19H,9-10,13,15H2,1-4H3,(H,28,33)(H,30,31)
InChIKeyRXZXMKGYPDNEES-UHFFFAOYSA-N
XLogP4.78
TPSA129.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate with MolForge

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Related Compounds

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
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
N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide
CID 170148585
tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate
CID 176960038
4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine
CID 169217374
N-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide
CID 169079098
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
(E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide
CID 169079256
N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411223
2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide
CID 169078992
N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide
CID 169079074
1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide
CID 155744867

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate (CID 169217469) is tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate is COc1ccccc1S(=O)Nc1noc2cc(Cn3cc(CNC(=O)OC(C)(C)C)cn3)cc(OC3CC3)c12.
What is the InChIKey of tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate?
The InChIKey is RXZXMKGYPDNEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6S/c1-27(2,3)37-26(33)28-13-18-14-29-32(16-18)15-17-11-21(36-19-9-10-19)24-22(12-17)38-30-25(24)31-39(34)23-8-6-5-7-20(23)35-4/h5-8,11-12,14,16,19H,9-10,13,15H2,1-4H3,(H,28,33)(H,30,31).
What are the key properties of tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate has a molecular weight of 553.64 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 169217469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).