methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate

C23H25N5O5S — CID 176960076

IUPACmethyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate
SMILESCOC(=O)NCc1cnn(Cc2cc3onc(NSc4cc(C)ccc4OC)c3cc2OC)c1
InChIInChI=1S/C23H25N5O5S/c1-14-5-6-18(30-2)21(7-14)34-27-22-17-9-19(31-3)16(8-20(17)33-26-22)13-28-12-15(11-25-28)10-24-23(29)32-4/h5-9,11-12H,10,13H2,1-4H3,(H,24,29)(H,26,27)
InChIKeyBBUFSIJNTNMRDK-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.37
Rot. Bonds9

About methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate

methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate (PubChem CID 176960076) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate
PubChem CID176960076
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Namemethyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate
SMILESCOC(=O)NCc1cnn(Cc2cc3onc(NSc4cc(C)ccc4OC)c3cc2OC)c1
InChIInChI=1S/C23H25N5O5S/c1-14-5-6-18(30-2)21(7-14)34-27-22-17-9-19(31-3)16(8-20(17)33-26-22)13-28-12-15(11-25-28)10-24-23(29)32-4/h5-9,11-12H,10,13H2,1-4H3,(H,24,29)(H,26,27)
InChIKeyBBUFSIJNTNMRDK-UHFFFAOYSA-N
XLogP4.37
TPSA112.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
methyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate
CID 176960057
3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal
CID 169217273
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
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
tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate
CID 169217469
N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 62731772
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 60570260
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
N-[(1-benzylpyrazol-4-yl)methyl]-2-(4-methylphenyl)acetamide
CID 86990135
tert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate
CID 177114380

Frequently Asked Questions

What is the IUPAC name of methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate?
The IUPAC name of methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate (CID 176960076) is methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate is COC(=O)NCc1cnn(Cc2cc3onc(NSc4cc(C)ccc4OC)c3cc2OC)c1.
What is the InChIKey of methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate?
The InChIKey is BBUFSIJNTNMRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-14-5-6-18(30-2)21(7-14)34-27-22-17-9-19(31-3)16(8-20(17)33-26-22)13-28-12-15(11-25-28)10-24-23(29)32-4/h5-9,11-12H,10,13H2,1-4H3,(H,24,29)(H,26,27).
What are the key properties of methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate?
methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate has a molecular weight of 483.55 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 176960076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).