[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium

C22H22N3OS+ — CID 9047486

IUPAC[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H21N3OS/c1-15(22-24-19-11-5-6-13-20(19)27-22)25(2)14-21(26)23-18-12-7-9-16-8-3-4-10-17(16)18/h3-13,15H,14H2,1-2H3,(H,23,26)/p+1/t15-/m1/s1
InChIKeyFYTUAXCAGBMIJR-OAHLLOKOSA-O
MW376.51 g/mol
LogP3.66
Rot. Bonds5

About [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium (PubChem CID 9047486) has the molecular formula C22H22N3OS+ and a molecular weight of 376.51 g/mol. Its IUPAC name is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
PubChem CID9047486
Molecular FormulaC22H22N3OS+
Molecular Weight376.51 g/mol
Exact Mass376.15
IUPAC Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H21N3OS/c1-15(22-24-19-11-5-6-13-20(19)27-22)25(2)14-21(26)23-18-12-7-9-16-8-3-4-10-17(16)18/h3-13,15H,14H2,1-2H3,(H,23,26)/p+1/t15-/m1/s1
InChIKeyFYTUAXCAGBMIJR-OAHLLOKOSA-O
XLogP3.66
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9047785
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9047418
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9047447
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium
CID 8805160
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9047449
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]-methylazanium
CID 9047514
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium
CID 9047473
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047498
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 9047611
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9047602
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047405
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 9047983

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium (CID 9047486) is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium is C[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1cccc2ccccc12.
What is the InChIKey of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium?
The InChIKey is FYTUAXCAGBMIJR-OAHLLOKOSA-O. The full InChI is InChI=1S/C22H21N3OS/c1-15(22-24-19-11-5-6-13-20(19)27-22)25(2)14-21(26)23-18-12-7-9-16-8-3-4-10-17(16)18/h3-13,15H,14H2,1-2H3,(H,23,26)/p+1/t15-/m1/s1.
What are the key properties of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium?
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium has a molecular weight of 376.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 9047486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).