3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium

C16H24N3OS+ — CID 7577510

IUPAC3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium
SMILESCC(C)C(=O)N(CCC[NH+](C)C)c1nc2ccccc2s1
InChIInChI=1S/C16H23N3OS/c1-12(2)15(20)19(11-7-10-18(3)4)16-17-13-8-5-6-9-14(13)21-16/h5-6,8-9,12H,7,10-11H2,1-4H3/p+1
InChIKeyWZECYIKTHDWUAO-UHFFFAOYSA-O
MW306.45 g/mol
LogP1.82
Rot. Bonds6

About 3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium

3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium (PubChem CID 7577510) has the molecular formula C16H24N3OS+ and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium
PubChem CID7577510
Molecular FormulaC16H24N3OS+
Molecular Weight306.45 g/mol
Exact Mass306.16
IUPAC Name3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium
SMILESCC(C)C(=O)N(CCC[NH+](C)C)c1nc2ccccc2s1
InChIInChI=1S/C16H23N3OS/c1-12(2)15(20)19(11-7-10-18(3)4)16-17-13-8-5-6-9-14(13)21-16/h5-6,8-9,12H,7,10-11H2,1-4H3/p+1
InChIKeyWZECYIKTHDWUAO-UHFFFAOYSA-O
XLogP1.82
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium
CID 7294716
3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium
CID 7576999
2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium
CID 8718648
N-(1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 18576672
3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
CID 7294781
3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium
CID 7577501
N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide
CID 4291829
2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7577330
3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium
CID 7512263
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide
CID 7294703
3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium
CID 7525227
2-[1,3-benzothiazol-2-yl(2,2-dimethylpropanoyl)amino]ethyl-diethylazanium
CID 7294759

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium (CID 7577510) is 3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium is CC(C)C(=O)N(CCC[NH+](C)C)c1nc2ccccc2s1.
What is the InChIKey of 3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium?
The InChIKey is WZECYIKTHDWUAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N3OS/c1-12(2)15(20)19(11-7-10-18(3)4)16-17-13-8-5-6-9-14(13)21-16/h5-6,8-9,12H,7,10-11H2,1-4H3/p+1.
What are the key properties of 3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium?
3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium has a molecular weight of 306.45 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7577510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).