N-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C28H23FN2O5S — CID 91601970

IUPACN-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(OCc2cc(F)cc3c2OCOC3)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C28H23FN2O5S/c1-3-26(32)31(28-30-25(16-37-28)18-4-8-23(33-2)9-5-18)22-6-10-24(11-7-22)35-15-20-13-21(29)12-19-14-34-17-36-27(19)20/h3-13,16H,1,14-15,17H2,2H3
InChIKeyQRCGGAJGGXUCSC-UHFFFAOYSA-N
MW518.57 g/mol
LogP6.25
Rot. Bonds8

About N-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

N-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 91601970) has the molecular formula C28H23FN2O5S and a molecular weight of 518.57 g/mol. Its IUPAC name is N-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID91601970
Molecular FormulaC28H23FN2O5S
Molecular Weight518.57 g/mol
Exact Mass518.13
IUPAC NameN-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(OCc2cc(F)cc3c2OCOC3)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C28H23FN2O5S/c1-3-26(32)31(28-30-25(16-37-28)18-4-8-23(33-2)9-5-18)22-6-10-24(11-7-22)35-15-20-13-21(29)12-19-14-34-17-36-27(19)20/h3-13,16H,1,14-15,17H2,2H3
InChIKeyQRCGGAJGGXUCSC-UHFFFAOYSA-N
XLogP6.25
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of N-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 91601970) is N-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is C=CC(=O)N(c1ccc(OCc2cc(F)cc3c2OCOC3)cc1)c1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of N-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is QRCGGAJGGXUCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O5S/c1-3-26(32)31(28-30-25(16-37-28)18-4-8-23(33-2)9-5-18)22-6-10-24(11-7-22)35-15-20-13-21(29)12-19-14-34-17-36-27(19)20/h3-13,16H,1,14-15,17H2,2H3.
What are the key properties of N-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
N-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 518.57 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 91601970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).