[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium

C24H30N3OS+ — CID 9047538

IUPAC[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium
SMILESC[C@@H](c1nc2ccccc2s1)[NH+](C)CC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H29N3OS/c1-18(24-25-21-10-6-7-11-22(21)29-24)26(2)17-23(28)27-14-12-20(13-15-27)16-19-8-4-3-5-9-19/h3-11,18,20H,12-17H2,1-2H3/p+1/t18-/m0/s1
InChIKeyFDRCFINYCNSCHL-SFHVURJKSA-O
MW408.59 g/mol
LogP3.35
Rot. Bonds6

About [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium (PubChem CID 9047538) has the molecular formula C24H30N3OS+ and a molecular weight of 408.59 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium
PubChem CID9047538
Molecular FormulaC24H30N3OS+
Molecular Weight408.59 g/mol
Exact Mass408.21
IUPAC Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium
SMILESC[C@@H](c1nc2ccccc2s1)[NH+](C)CC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H29N3OS/c1-18(24-25-21-10-6-7-11-22(21)29-24)26(2)17-23(28)27-14-12-20(13-15-27)16-19-8-4-3-5-9-19/h3-11,18,20H,12-17H2,1-2H3/p+1/t18-/m0/s1
InChIKeyFDRCFINYCNSCHL-SFHVURJKSA-O
XLogP3.35
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
CID 2338941
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 16541354
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9047602
2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide
CID 4267140
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 9048133
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134
[(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]-methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium
CID 9047830
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide
CID 2033547
[(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
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 9047611

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium?
The IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium (CID 9047538) is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium is C[C@@H](c1nc2ccccc2s1)[NH+](C)CC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium?
The InChIKey is FDRCFINYCNSCHL-SFHVURJKSA-O. The full InChI is InChI=1S/C24H29N3OS/c1-18(24-25-21-10-6-7-11-22(21)29-24)26(2)17-23(28)27-14-12-20(13-15-27)16-19-8-4-3-5-9-19/h3-11,18,20H,12-17H2,1-2H3/p+1/t18-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium?
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium has a molecular weight of 408.59 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 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]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9047538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).