1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine

C19H16F3N5OS — CID 25374960

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESCN(Cc1ccc2nsnc2c1)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C19H16F3N5OS/c1-27(10-13-5-6-15-16(8-13)26-29-25-15)11-18-23-17(24-28-18)9-12-3-2-4-14(7-12)19(20,21)22/h2-8H,9-11H2,1H3
InChIKeyLGXBHUILDRTAAP-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.32
Rot. Bonds6

About 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine

1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine (PubChem CID 25374960) has the molecular formula C19H16F3N5OS and a molecular weight of 419.43 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
PubChem CID25374960
Molecular FormulaC19H16F3N5OS
Molecular Weight419.43 g/mol
Exact Mass419.10
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESCN(Cc1ccc2nsnc2c1)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C19H16F3N5OS/c1-27(10-13-5-6-15-16(8-13)26-29-25-15)11-18-23-17(24-28-18)9-12-3-2-4-14(7-12)19(20,21)22/h2-8H,9-11H2,1H3
InChIKeyLGXBHUILDRTAAP-UHFFFAOYSA-N
XLogP4.32
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine (CID 25374960) is 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine is CN(Cc1ccc2nsnc2c1)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The InChIKey is LGXBHUILDRTAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5OS/c1-27(10-13-5-6-15-16(8-13)26-29-25-15)11-18-23-17(24-28-18)9-12-3-2-4-14(7-12)19(20,21)22/h2-8H,9-11H2,1H3.
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine has a molecular weight of 419.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine is sourced from PubChem (CID 25374960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).