6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid

C25H27FN4O6S — CID 146454076

IUPAC6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid
SMILESCOc1cc(CNc2nc3ccc(OC/C(=C\F)CN)cc3o2)ccn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H19FN4O3.C7H8O3S/c1-24-17-6-12(4-5-21-17)10-22-18-23-15-3-2-14(7-16(15)26-18)25-11-13(8-19)9-20;1-6-2-4-7(5-3-6)11(8,9)10/h2-8H,9-11,20H2,1H3,(H,22,23);2-5H,1H3,(H,8,9,10)/b13-8-;
InChIKeyBKOWCAUEULVZDC-MGAWDJABSA-N
MW530.58 g/mol
LogP4.28
Rot. Bonds9

About 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid

6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid (PubChem CID 146454076) has the molecular formula C25H27FN4O6S and a molecular weight of 530.58 g/mol. Its IUPAC name is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid
PubChem CID146454076
Molecular FormulaC25H27FN4O6S
Molecular Weight530.58 g/mol
Exact Mass530.16
IUPAC Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid
SMILESCOc1cc(CNc2nc3ccc(OC/C(=C\F)CN)cc3o2)ccn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H19FN4O3.C7H8O3S/c1-24-17-6-12(4-5-21-17)10-22-18-23-15-3-2-14(7-16(15)26-18)25-11-13(8-19)9-20;1-6-2-4-7(5-3-6)11(8,9)10/h2-8H,9-11,20H2,1H3,(H,22,23);2-5H,1H3,(H,8,9,10)/b13-8-;
InChIKeyBKOWCAUEULVZDC-MGAWDJABSA-N
XLogP4.28
TPSA149.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid?
The IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid (CID 146454076) is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid is COc1cc(CNc2nc3ccc(OC/C(=C\F)CN)cc3o2)ccn1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid?
The InChIKey is BKOWCAUEULVZDC-MGAWDJABSA-N. The full InChI is InChI=1S/C18H19FN4O3.C7H8O3S/c1-24-17-6-12(4-5-21-17)10-22-18-23-15-3-2-14(7-16(15)26-18)25-11-13(8-19)9-20;1-6-2-4-7(5-3-6)11(8,9)10/h2-8H,9-11,20H2,1H3,(H,22,23);2-5H,1H3,(H,8,9,10)/b13-8-;.
What are the key properties of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid?
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid has a molecular weight of 530.58 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 146454076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).