tert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate

C25H29N5O5S — CID 170148548

IUPACtert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate
SMILESCc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3ccc(CNC(=O)OC(C)(C)C)n3)cc(C)c12
InChIInChI=1S/C25H29N5O5S/c1-16-8-6-7-9-21(16)36(32,33)29-23-22-17(2)12-18(13-20(22)35-28-23)15-30-11-10-19(27-30)14-26-24(31)34-25(3,4)5/h6-13H,14-15H2,1-5H3,(H,26,31)(H,28,29)
InChIKeyMTCBYUNQUQXPBP-UHFFFAOYSA-N
MW511.60 g/mol
LogP4.51
Rot. Bonds7

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

tert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate (PubChem CID 170148548) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is tert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate
PubChem CID170148548
Molecular FormulaC25H29N5O5S
Molecular Weight511.60 g/mol
Exact Mass511.19
IUPAC Nametert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate
SMILESCc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3ccc(CNC(=O)OC(C)(C)C)n3)cc(C)c12
InChIInChI=1S/C25H29N5O5S/c1-16-8-6-7-9-21(16)36(32,33)29-23-22-17(2)12-18(13-20(22)35-28-23)15-30-11-10-19(27-30)14-26-24(31)34-25(3,4)5/h6-13H,14-15H2,1-5H3,(H,26,31)(H,28,29)
InChIKeyMTCBYUNQUQXPBP-UHFFFAOYSA-N
XLogP4.51
TPSA128.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide
CID 170148529
2-methoxy-N-[4-methyl-6-[(4-propylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 170148592
N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide
CID 170148585
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
2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid
CID 170148574
N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide
CID 170148757
2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155654736
tert-butyl N-[(1-ethylpyrazol-3-yl)methyl]carbamate
CID 163355422
2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 170148814
tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate
CID 169217469
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
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate (CID 170148548) is tert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate is Cc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3ccc(CNC(=O)OC(C)(C)C)n3)cc(C)c12.
What is the InChIKey of tert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate?
The InChIKey is MTCBYUNQUQXPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-16-8-6-7-9-21(16)36(32,33)29-23-22-17(2)12-18(13-20(22)35-28-23)15-30-11-10-19(27-30)14-26-24(31)34-25(3,4)5/h6-13H,14-15H2,1-5H3,(H,26,31)(H,28,29).
What are the key properties of tert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate?
tert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate has a molecular weight of 511.60 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate is sourced from PubChem (CID 170148548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).