3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide

C19H13ClF2N4O3S — CID 50809800

IUPAC3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide
SMILESO=C(CCc1nc(CSc2nc3cc(Cl)ccc3o2)no1)Nc1c(F)cccc1F
InChIInChI=1S/C19H13ClF2N4O3S/c20-10-4-5-14-13(8-10)23-19(28-14)30-9-15-24-17(29-26-15)7-6-16(27)25-18-11(21)2-1-3-12(18)22/h1-5,8H,6-7,9H2,(H,25,27)
InChIKeyZUJZREIIUNNBMM-UHFFFAOYSA-N
MW450.85 g/mol
LogP5.01
Rot. Bonds7

About 3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide

3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide (PubChem CID 50809800) has the molecular formula C19H13ClF2N4O3S and a molecular weight of 450.85 g/mol. Its IUPAC name is 3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide.

Molecular Properties

Compound Name3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide
PubChem CID50809800
Molecular FormulaC19H13ClF2N4O3S
Molecular Weight450.85 g/mol
Exact Mass450.04
IUPAC Name3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide
SMILESO=C(CCc1nc(CSc2nc3cc(Cl)ccc3o2)no1)Nc1c(F)cccc1F
InChIInChI=1S/C19H13ClF2N4O3S/c20-10-4-5-14-13(8-10)23-19(28-14)30-9-15-24-17(29-26-15)7-6-16(27)25-18-11(21)2-1-3-12(18)22/h1-5,8H,6-7,9H2,(H,25,27)
InChIKeyZUJZREIIUNNBMM-UHFFFAOYSA-N
XLogP5.01
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.85
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide?
The IUPAC name of 3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide (CID 50809800) is 3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide.
What is the SMILES notation for 3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide?
The canonical SMILES for 3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide is O=C(CCc1nc(CSc2nc3cc(Cl)ccc3o2)no1)Nc1c(F)cccc1F.
What is the InChIKey of 3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide?
The InChIKey is ZUJZREIIUNNBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4O3S/c20-10-4-5-14-13(8-10)23-19(28-14)30-9-15-24-17(29-26-15)7-6-16(27)25-18-11(21)2-1-3-12(18)22/h1-5,8H,6-7,9H2,(H,25,27).
What are the key properties of 3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide?
3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide has a molecular weight of 450.85 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide is sourced from PubChem (CID 50809800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).