[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium

C19H18ClN4OS+ — CID 8804992

IUPAC[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium
SMILESC[C@@H](c1nc2ccccc2s1)[NH+](C)Cc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C19H17ClN4OS/c1-12(19-21-15-5-3-4-6-16(15)26-19)24(2)11-17-22-18(23-25-17)13-7-9-14(20)10-8-13/h3-10,12H,11H2,1-2H3/p+1/t12-/m0/s1
InChIKeyXHVGHMCBNPRNOF-LBPRGKRZSA-O
MW385.90 g/mol
LogP3.78
Rot. Bonds5

About [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium (PubChem CID 8804992) has the molecular formula C19H18ClN4OS+ and a molecular weight of 385.90 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium
PubChem CID8804992
Molecular FormulaC19H18ClN4OS+
Molecular Weight385.90 g/mol
Exact Mass385.09
IUPAC Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium
SMILESC[C@@H](c1nc2ccccc2s1)[NH+](C)Cc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C19H17ClN4OS/c1-12(19-21-15-5-3-4-6-16(15)26-19)24(2)11-17-22-18(23-25-17)13-7-9-14(20)10-8-13/h3-10,12H,11H2,1-2H3/p+1/t12-/m0/s1
InChIKeyXHVGHMCBNPRNOF-LBPRGKRZSA-O
XLogP3.78
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine
CID 8804995
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-methylazanium
CID 8805220
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium
CID 9047830
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9048182
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9047997
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-bis(thiophen-2-ylmethyl)azanium
CID 8801280
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284737
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135722476
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284735
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 55201837
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 43102262
5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 16566248

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium?
The IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium (CID 8804992) is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium.
What is the SMILES notation for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium?
The canonical SMILES for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium is C[C@@H](c1nc2ccccc2s1)[NH+](C)Cc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium?
The InChIKey is XHVGHMCBNPRNOF-LBPRGKRZSA-O. The full InChI is InChI=1S/C19H17ClN4OS/c1-12(19-21-15-5-3-4-6-16(15)26-19)24(2)11-17-22-18(23-25-17)13-7-9-14(20)10-8-13/h3-10,12H,11H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium?
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium has a molecular weight of 385.90 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium is sourced from PubChem (CID 8804992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).