[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium

C22H28N3OS+ — CID 9048741

IUPAC[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium
SMILESCC[C@@H](NC(=O)C[NH+](C)[C@@H](C)c1nc2ccccc2s1)c1ccc(C)cc1
InChIInChI=1S/C22H27N3OS/c1-5-18(17-12-10-15(2)11-13-17)23-21(26)14-25(4)16(3)22-24-19-8-6-7-9-20(19)27-22/h6-13,16,18H,5,14H2,1-4H3,(H,23,26)/p+1/t16-,18+/m0/s1
InChIKeyXERVRVLWXLVTJU-FUHWJXTLSA-O
MW382.55 g/mol
LogP3.45
Rot. Bonds7

About [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium (PubChem CID 9048741) has the molecular formula C22H28N3OS+ and a molecular weight of 382.55 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium
PubChem CID9048741
Molecular FormulaC22H28N3OS+
Molecular Weight382.55 g/mol
Exact Mass382.19
IUPAC Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium
SMILESCC[C@@H](NC(=O)C[NH+](C)[C@@H](C)c1nc2ccccc2s1)c1ccc(C)cc1
InChIInChI=1S/C22H27N3OS/c1-5-18(17-12-10-15(2)11-13-17)23-21(26)14-25(4)16(3)22-24-19-8-6-7-9-20(19)27-22/h6-13,16,18H,5,14H2,1-4H3,(H,23,26)/p+1/t16-,18+/m0/s1
InChIKeyXERVRVLWXLVTJU-FUHWJXTLSA-O
XLogP3.45
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9047602
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium
CID 8805132
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9047418
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]-methylazanium
CID 9047514
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 9047486
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9047785
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846923
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047498
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 9048133
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 9047611
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 9047983
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 9048484

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium (CID 9048741) is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium is CC[C@@H](NC(=O)C[NH+](C)[C@@H](C)c1nc2ccccc2s1)c1ccc(C)cc1.
What is the InChIKey of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium?
The InChIKey is XERVRVLWXLVTJU-FUHWJXTLSA-O. The full InChI is InChI=1S/C22H27N3OS/c1-5-18(17-12-10-15(2)11-13-17)23-21(26)14-25(4)16(3)22-24-19-8-6-7-9-20(19)27-22/h6-13,16,18H,5,14H2,1-4H3,(H,23,26)/p+1/t16-,18+/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium?
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium has a molecular weight of 382.55 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 9048741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).