3-[5-(3,5-dichlorophenyl)-5-(1-fluoroethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide

C18H16Cl2FN3O3S — CID 91051800

IUPAC3-[5-(3,5-dichlorophenyl)-5-(1-fluoroethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide
SMILESCC(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2cc(C(=O)NC3CSC3)on2)=NO1
InChIInChI=1S/C18H16Cl2FN3O3S/c1-9(21)18(10-2-11(19)4-12(20)3-10)6-15(24-27-18)14-5-16(26-23-14)17(25)22-13-7-28-8-13/h2-5,9,13H,6-8H2,1H3,(H,22,25)
InChIKeyWZBHWWKSBCSYLX-UHFFFAOYSA-N
MW444.32 g/mol
LogP4.20
Rot. Bonds5

About 3-[5-(3,5-dichlorophenyl)-5-(1-fluoroethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide

3-[5-(3,5-dichlorophenyl)-5-(1-fluoroethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide (PubChem CID 91051800) has the molecular formula C18H16Cl2FN3O3S and a molecular weight of 444.32 g/mol. Its IUPAC name is 3-[5-(3,5-dichlorophenyl)-5-(1-fluoroethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[5-(3,5-dichlorophenyl)-5-(1-fluoroethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide
PubChem CID91051800
Molecular FormulaC18H16Cl2FN3O3S
Molecular Weight444.32 g/mol
Exact Mass443.03
IUPAC Name3-[5-(3,5-dichlorophenyl)-5-(1-fluoroethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide
SMILESCC(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2cc(C(=O)NC3CSC3)on2)=NO1
InChIInChI=1S/C18H16Cl2FN3O3S/c1-9(21)18(10-2-11(19)4-12(20)3-10)6-15(24-27-18)14-5-16(26-23-14)17(25)22-13-7-28-8-13/h2-5,9,13H,6-8H2,1H3,(H,22,25)
InChIKeyWZBHWWKSBCSYLX-UHFFFAOYSA-N
XLogP4.20
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(1-fluoroethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(1-fluoroethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide (CID 91051800) is 3-[5-(3,5-dichlorophenyl)-5-(1-fluoroethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[5-(3,5-dichlorophenyl)-5-(1-fluoroethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[5-(3,5-dichlorophenyl)-5-(1-fluoroethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide is CC(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2cc(C(=O)NC3CSC3)on2)=NO1.
What is the InChIKey of 3-[5-(3,5-dichlorophenyl)-5-(1-fluoroethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide?
The InChIKey is WZBHWWKSBCSYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN3O3S/c1-9(21)18(10-2-11(19)4-12(20)3-10)6-15(24-27-18)14-5-16(26-23-14)17(25)22-13-7-28-8-13/h2-5,9,13H,6-8H2,1H3,(H,22,25).
What are the key properties of 3-[5-(3,5-dichlorophenyl)-5-(1-fluoroethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide?
3-[5-(3,5-dichlorophenyl)-5-(1-fluoroethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide has a molecular weight of 444.32 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dichlorophenyl)-5-(1-fluoroethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 91051800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).