N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide

C23H28FN5O5S — CID 169079074

IUPACN-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)NCc1cnn(Cc2cc(OC)c3c(NS(=O)(=O)CC4CCCCC4)noc3c2)c1
InChIInChI=1S/C23H28FN5O5S/c1-15(24)23(30)25-10-18-11-26-29(13-18)12-17-8-19(33-2)21-20(9-17)34-27-22(21)28-35(31,32)14-16-6-4-3-5-7-16/h8-9,11,13,16H,1,3-7,10,12,14H2,2H3,(H,25,30)(H,27,28)
InChIKeyINJVTAJGBDTQRR-UHFFFAOYSA-N
MW505.57 g/mol
LogP3.50
Rot. Bonds10

About N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide

N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide (PubChem CID 169079074) has the molecular formula C23H28FN5O5S and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide
PubChem CID169079074
Molecular FormulaC23H28FN5O5S
Molecular Weight505.57 g/mol
Exact Mass505.18
IUPAC NameN-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)NCc1cnn(Cc2cc(OC)c3c(NS(=O)(=O)CC4CCCCC4)noc3c2)c1
InChIInChI=1S/C23H28FN5O5S/c1-15(24)23(30)25-10-18-11-26-29(13-18)12-17-8-19(33-2)21-20(9-17)34-27-22(21)28-35(31,32)14-16-6-4-3-5-7-16/h8-9,11,13,16H,1,3-7,10,12,14H2,2H3,(H,25,30)(H,27,28)
InChIKeyINJVTAJGBDTQRR-UHFFFAOYSA-N
XLogP3.50
TPSA128.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-4-yl)methanesulfonamide
CID 155414272
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide
CID 155428706
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
N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411223
1-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfonamide
CID 155428633
N-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide
CID 169079098
N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide
CID 170148529
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-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide
CID 155428812
3-[[cyclohexyl(methyl)sulfamoyl]amino]-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazole
CID 155428656
N-[6-[(4-fluoropyrazol-1-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155433040

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide (CID 169079074) is N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)NCc1cnn(Cc2cc(OC)c3c(NS(=O)(=O)CC4CCCCC4)noc3c2)c1.
What is the InChIKey of N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide?
The InChIKey is INJVTAJGBDTQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O5S/c1-15(24)23(30)25-10-18-11-26-29(13-18)12-17-8-19(33-2)21-20(9-17)34-27-22(21)28-35(31,32)14-16-6-4-3-5-7-16/h8-9,11,13,16H,1,3-7,10,12,14H2,2H3,(H,25,30)(H,27,28).
What are the key properties of N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide?
N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide has a molecular weight of 505.57 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 169079074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).