N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide

C25H21FN2O4S — CID 46690675

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCc1ncc(-c2ccc(F)cc2)o1)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H21FN2O4S/c26-18-5-3-17(4-6-18)23-15-27-24(32-23)9-10-25(29)28(16-20-2-1-13-33-20)19-7-8-21-22(14-19)31-12-11-30-21/h1-8,13-15H,9-12,16H2
InChIKeyMBJFTMZIVAJAMR-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.48
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 46690675) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID46690675
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCc1ncc(-c2ccc(F)cc2)o1)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H21FN2O4S/c26-18-5-3-17(4-6-18)23-15-27-24(32-23)9-10-25(29)28(16-20-2-1-13-33-20)19-7-8-21-22(14-19)31-12-11-30-21/h1-8,13-15H,9-12,16H2
InChIKeyMBJFTMZIVAJAMR-UHFFFAOYSA-N
XLogP5.48
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 46690675) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide is O=C(CCc1ncc(-c2ccc(F)cc2)o1)N(Cc1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is MBJFTMZIVAJAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c26-18-5-3-17(4-6-18)23-15-27-24(32-23)9-10-25(29)28(16-20-2-1-13-33-20)19-7-8-21-22(14-19)31-12-11-30-21/h1-8,13-15H,9-12,16H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 464.52 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 46690675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).