2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid

C53H67F2N5O11S — CID 163511332

IUPAC2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid
SMILESCCCCc1nc2ccc(O)cc2o1.CCCCc1nc2ccc(OC/C(=C\F)CN)cc2o1.CCCCc1nc2ccc(OC/C(=C\F)CNC(=O)OC(C)(C)C)cc2o1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H27FN2O4.C15H19FN2O2.C11H13NO2.C7H8O3S/c1-5-6-7-18-23-16-9-8-15(10-17(16)26-18)25-13-14(11-21)12-22-19(24)27-20(2,3)4;1-2-3-4-15-18-13-6-5-12(7-14(13)20-15)19-10-11(8-16)9-17;1-2-3-4-11-12-9-6-5-8(13)7-10(9)14-11;1-6-2-4-7(5-3-6)11(8,9)10/h8-11H,5-7,12-13H2,1-4H3,(H,22,24);5-8H,2-4,9-10,17H2,1H3;5-7,13H,2-4H2,1H3;2-5H,1H3,(H,8,9,10)/b14-11-;11-8-;;
InChIKeyWGJHMJZTLHNBNT-LXGMFNMTSA-N
MW1020.21 g/mol
LogP12.41
Rot. Bonds19

About 2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid

2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid (PubChem CID 163511332) has the molecular formula C53H67F2N5O11S and a molecular weight of 1020.21 g/mol. Its IUPAC name is 2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid
PubChem CID163511332
Molecular FormulaC53H67F2N5O11S
Molecular Weight1020.21 g/mol
Exact Mass1019.45
IUPAC Name2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid
SMILESCCCCc1nc2ccc(O)cc2o1.CCCCc1nc2ccc(OC/C(=C\F)CN)cc2o1.CCCCc1nc2ccc(OC/C(=C\F)CNC(=O)OC(C)(C)C)cc2o1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H27FN2O4.C15H19FN2O2.C11H13NO2.C7H8O3S/c1-5-6-7-18-23-16-9-8-15(10-17(16)26-18)25-13-14(11-21)12-22-19(24)27-20(2,3)4;1-2-3-4-15-18-13-6-5-12(7-14(13)20-15)19-10-11(8-16)9-17;1-2-3-4-11-12-9-6-5-8(13)7-10(9)14-11;1-6-2-4-7(5-3-6)11(8,9)10/h8-11H,5-7,12-13H2,1-4H3,(H,22,24);5-8H,2-4,9-10,17H2,1H3;5-7,13H,2-4H2,1H3;2-5H,1H3,(H,8,9,10)/b14-11-;11-8-;;
InChIKeyWGJHMJZTLHNBNT-LXGMFNMTSA-N
XLogP12.41
TPSA235.50 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.21
LogP ≤ 512.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US12187713, Example 126
CID 156788256
US12187713, Example 124
CID 156788318
US12187713, Example 125
CID 156788321
[(E)-1-amino-2-[(2-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
CID 146453845
[(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
CID 146453846
[1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 146453852
[(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
CID 146453853
[(Z)-1-amino-3-fluoro-2-[[2-[(3R)-3-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate
CID 146453914
[(E)-1-amino-3-fluoro-2-[[2-[(3R)-3-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate
CID 146453951
[(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
CID 146453982
[(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate
CID 146454003
[(Z)-1-amino-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
CID 146454044

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid?
The IUPAC name of 2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid (CID 163511332) is 2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid is CCCCc1nc2ccc(O)cc2o1.CCCCc1nc2ccc(OC/C(=C\F)CN)cc2o1.CCCCc1nc2ccc(OC/C(=C\F)CNC(=O)OC(C)(C)C)cc2o1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid?
The InChIKey is WGJHMJZTLHNBNT-LXGMFNMTSA-N. The full InChI is InChI=1S/C20H27FN2O4.C15H19FN2O2.C11H13NO2.C7H8O3S/c1-5-6-7-18-23-16-9-8-15(10-17(16)26-18)25-13-14(11-21)12-22-19(24)27-20(2,3)4;1-2-3-4-15-18-13-6-5-12(7-14(13)20-15)19-10-11(8-16)9-17;1-2-3-4-11-12-9-6-5-8(13)7-10(9)14-11;1-6-2-4-7(5-3-6)11(8,9)10/h8-11H,5-7,12-13H2,1-4H3,(H,22,24);5-8H,2-4,9-10,17H2,1H3;5-7,13H,2-4H2,1H3;2-5H,1H3,(H,8,9,10)/b14-11-;11-8-;;.
What are the key properties of 2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid?
2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid has a molecular weight of 1020.21 g/mol, XLogP of 12.41, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 163511332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).