N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide

C21H13FN2O4 — CID 3460045

IUPACN-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H13FN2O4/c22-14-4-1-12(2-5-14)21-24-16-10-15(6-8-17(16)28-21)23-20(25)13-3-7-18-19(9-13)27-11-26-18/h1-10H,11H2,(H,23,25)
InChIKeyQYIMXRTUGGDJAN-UHFFFAOYSA-N
MW376.34 g/mol
LogP4.61
Rot. Bonds3

About N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide

N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3460045) has the molecular formula C21H13FN2O4 and a molecular weight of 376.34 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID3460045
Molecular FormulaC21H13FN2O4
Molecular Weight376.34 g/mol
Exact Mass376.09
IUPAC NameN-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H13FN2O4/c22-14-4-1-12(2-5-14)21-24-16-10-15(6-8-17(16)28-21)23-20(25)13-3-7-18-19(9-13)27-11-26-18/h1-10H,11H2,(H,23,25)
InChIKeyQYIMXRTUGGDJAN-UHFFFAOYSA-N
XLogP4.61
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 1295986
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 15994544
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 746929
N-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2275912
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-fluorobenzamide
CID 1338265
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3237758
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-fluorobenzamide
CID 1205346
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
3,4-dichloro-N-[4-[5-[(3,4-dichlorobenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]benzamide
CID 53356242
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3994268
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide
CID 135645667
N-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 140881073

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide (CID 3460045) is N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QYIMXRTUGGDJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O4/c22-14-4-1-12(2-5-14)21-24-16-10-15(6-8-17(16)28-21)23-20(25)13-3-7-18-19(9-13)27-11-26-18/h1-10H,11H2,(H,23,25).
What are the key properties of N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 376.34 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3460045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).