[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium

C23H29N4O2S+ — CID 8553035

IUPAC[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(NC(=O)C[NH+](C)CC(=O)N(C)[C@H](C)c2nc3ccccc3s2)c1C
InChIInChI=1S/C23H28N4O2S/c1-15-9-8-11-18(16(15)2)24-21(28)13-26(4)14-22(29)27(5)17(3)23-25-19-10-6-7-12-20(19)30-23/h6-12,17H,13-14H2,1-5H3,(H,24,28)/p+1/t17-/m1/s1
InChIKeyIVAJSYIXWNBPPA-QGZVFWFLSA-O
MW425.58 g/mol
LogP2.59
Rot. Bonds7

About [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium

[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 8553035) has the molecular formula C23H29N4O2S+ and a molecular weight of 425.58 g/mol. Its IUPAC name is [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
PubChem CID8553035
Molecular FormulaC23H29N4O2S+
Molecular Weight425.58 g/mol
Exact Mass425.20
IUPAC Name[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(NC(=O)C[NH+](C)CC(=O)N(C)[C@H](C)c2nc3ccccc3s2)c1C
InChIInChI=1S/C23H28N4O2S/c1-15-9-8-11-18(16(15)2)24-21(28)13-26(4)14-22(29)27(5)17(3)23-25-19-10-6-7-12-20(19)30-23/h6-12,17H,13-14H2,1-5H3,(H,24,28)/p+1/t17-/m1/s1
InChIKeyIVAJSYIXWNBPPA-QGZVFWFLSA-O
XLogP2.59
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]azanium
CID 8553459
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8794438
[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8711968
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9047418
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 9047486
2-(2-acetamidophenoxy)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 9416452
1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8602522
3-(1,3-benzothiazol-2-yl)-N-(2,3-dimethylphenyl)propanamide
CID 7964922

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium (CID 8553035) is [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium is Cc1cccc(NC(=O)C[NH+](C)CC(=O)N(C)[C@H](C)c2nc3ccccc3s2)c1C.
What is the InChIKey of [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is IVAJSYIXWNBPPA-QGZVFWFLSA-O. The full InChI is InChI=1S/C23H28N4O2S/c1-15-9-8-11-18(16(15)2)24-21(28)13-26(4)14-22(29)27(5)17(3)23-25-19-10-6-7-12-20(19)30-23/h6-12,17H,13-14H2,1-5H3,(H,24,28)/p+1/t17-/m1/s1.
What are the key properties of [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 425.58 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8553035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).