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

C19H13ClF2N4O3S — CID 50809801

IUPAC3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-difluorophenyl)propanamide
SMILESO=C(CCc1nc(CSc2nc3cc(Cl)ccc3o2)no1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C19H13ClF2N4O3S/c20-10-1-2-15-14(5-10)24-19(28-15)30-9-16-25-18(29-26-16)4-3-17(27)23-13-7-11(21)6-12(22)8-13/h1-2,5-8H,3-4,9H2,(H,23,27)
InChIKeyVWANOIXEORNMTJ-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-(3,5-difluorophenyl)propanamide

3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-difluorophenyl)propanamide (PubChem CID 50809801) 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-(3,5-difluorophenyl)propanamide.

Molecular Properties

Compound Name3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-difluorophenyl)propanamide
PubChem CID50809801
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-(3,5-difluorophenyl)propanamide
SMILESO=C(CCc1nc(CSc2nc3cc(Cl)ccc3o2)no1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C19H13ClF2N4O3S/c20-10-1-2-15-14(5-10)24-19(28-15)30-9-16-25-18(29-26-16)4-3-17(27)23-13-7-11(21)6-12(22)8-13/h1-2,5-8H,3-4,9H2,(H,23,27)
InChIKeyVWANOIXEORNMTJ-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

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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-(3,5-difluorophenyl)propanamide?
The IUPAC name of 3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-difluorophenyl)propanamide (CID 50809801) is 3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-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-(3,5-difluorophenyl)propanamide?
The canonical SMILES for 3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-difluorophenyl)propanamide is O=C(CCc1nc(CSc2nc3cc(Cl)ccc3o2)no1)Nc1cc(F)cc(F)c1.
What is the InChIKey of 3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-difluorophenyl)propanamide?
The InChIKey is VWANOIXEORNMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4O3S/c20-10-1-2-15-14(5-10)24-19(28-15)30-9-16-25-18(29-26-16)4-3-17(27)23-13-7-11(21)6-12(22)8-13/h1-2,5-8H,3-4,9H2,(H,23,27).
What are the key properties of 3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-difluorophenyl)propanamide?
3-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-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-(3,5-difluorophenyl)propanamide is sourced from PubChem (CID 50809801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).