1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium

C25H26N3OS+ — CID 8801957

IUPAC1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium
SMILESCc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[NH+](C)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C25H25N3OS/c1-17-13-14-18(2)21(15-17)27-25(29)24(19-9-5-4-6-10-19)28(3)16-23-26-20-11-7-8-12-22(20)30-23/h4-15,24H,16H2,1-3H3,(H,27,29)/p+1/t24-/m1/s1
InChIKeyJEFSZEUJEXBKEN-XMMPIXPASA-O
MW416.57 g/mol
LogP4.31
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium

1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium (PubChem CID 8801957) has the molecular formula C25H26N3OS+ and a molecular weight of 416.57 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium
PubChem CID8801957
Molecular FormulaC25H26N3OS+
Molecular Weight416.57 g/mol
Exact Mass416.18
IUPAC Name1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium
SMILESCc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[NH+](C)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C25H25N3OS/c1-17-13-14-18(2)21(15-17)27-25(29)24(19-9-5-4-6-10-19)28(3)16-23-26-20-11-7-8-12-22(20)30-23/h4-15,24H,16H2,1-3H3,(H,27,29)/p+1/t24-/m1/s1
InChIKeyJEFSZEUJEXBKEN-XMMPIXPASA-O
XLogP4.31
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium with MolForge

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Related Compounds

1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium
CID 8802236
(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 8801958
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-[(2-fluorophenyl)methyl]-methylazanium
CID 8517747
[2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium
CID 8712142
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049271
5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)pentanamide
CID 40710369
1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
(2S,3R)-N-(2,5-dimethylphenyl)-3-methyl-2-phenylpentanamide
CID 8712534
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8803518
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 8802296
1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 8802473
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium (CID 8801957) is 1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium is Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[NH+](C)Cc2nc3ccccc3s2)c1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium?
The InChIKey is JEFSZEUJEXBKEN-XMMPIXPASA-O. The full InChI is InChI=1S/C25H25N3OS/c1-17-13-14-18(2)21(15-17)27-25(29)24(19-9-5-4-6-10-19)28(3)16-23-26-20-11-7-8-12-22(20)30-23/h4-15,24H,16H2,1-3H3,(H,27,29)/p+1/t24-/m1/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium has a molecular weight of 416.57 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium is sourced from PubChem (CID 8801957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).