3-[5-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline

C18H15FN4OS — CID 161067271

IUPAC3-[5-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2nnc(Cc3nc4c(F)cccc4s3)o2)c1
InChIInChI=1S/C18H15FN4OS/c1-23(2)12-6-3-5-11(9-12)18-22-21-15(24-18)10-16-20-17-13(19)7-4-8-14(17)25-16/h3-9H,10H2,1-2H3
InChIKeyUEEOMSISZWLUEA-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.14
Rot. Bonds4

About 3-[5-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline

3-[5-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline (PubChem CID 161067271) has the molecular formula C18H15FN4OS and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[5-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[5-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
PubChem CID161067271
Molecular FormulaC18H15FN4OS
Molecular Weight354.41 g/mol
Exact Mass354.10
IUPAC Name3-[5-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2nnc(Cc3nc4c(F)cccc4s3)o2)c1
InChIInChI=1S/C18H15FN4OS/c1-23(2)12-6-3-5-11(9-12)18-22-21-15(24-18)10-16-20-17-13(19)7-4-8-14(17)25-16/h3-9H,10H2,1-2H3
InChIKeyUEEOMSISZWLUEA-UHFFFAOYSA-N
XLogP4.14
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 3-[5-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline (CID 161067271) is 3-[5-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[5-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 3-[5-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline is CN(C)c1cccc(-c2nnc(Cc3nc4c(F)cccc4s3)o2)c1.
What is the InChIKey of 3-[5-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The InChIKey is UEEOMSISZWLUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4OS/c1-23(2)12-6-3-5-11(9-12)18-22-21-15(24-18)10-16-20-17-13(19)7-4-8-14(17)25-16/h3-9H,10H2,1-2H3.
What are the key properties of 3-[5-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
3-[5-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline has a molecular weight of 354.41 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 161067271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).