[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate

C21H22N2O3S — CID 55526362

IUPAC[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)N(C)Cc2nc3ccccc3s2)cc1C
InChIInChI=1S/C21H22N2O3S/c1-13-9-10-16(11-14(13)2)21(25)26-15(3)20(24)23(4)12-19-22-17-7-5-6-8-18(17)27-19/h5-11,15H,12H2,1-4H3
InChIKeyAFPAHCRAPYUZQY-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.12
Rot. Bonds5

About [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate (PubChem CID 55526362) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
PubChem CID55526362
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)N(C)Cc2nc3ccccc3s2)cc1C
InChIInChI=1S/C21H22N2O3S/c1-13-9-10-16(11-14(13)2)21(25)26-15(3)20(24)23(4)12-19-22-17-7-5-6-8-18(17)27-19/h5-11,15H,12H2,1-4H3
InChIKeyAFPAHCRAPYUZQY-UHFFFAOYSA-N
XLogP4.12
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55526162
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 55526282
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 55540561
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 55524427
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55541601
N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide
CID 134038096
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
CID 55941177
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 55540726
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-phenylpropanamide
CID 119835324
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55941957
N-(1,3-benzothiazol-2-ylmethyl)-2-(2,5-dimethylphenoxy)-N-methylacetamide
CID 9328120

Frequently Asked Questions

What is the IUPAC name of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate?
The IUPAC name of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate (CID 55526362) is [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate.
What is the SMILES notation for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate?
The canonical SMILES for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OC(C)C(=O)N(C)Cc2nc3ccccc3s2)cc1C.
What is the InChIKey of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate?
The InChIKey is AFPAHCRAPYUZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13-9-10-16(11-14(13)2)21(25)26-15(3)20(24)23(4)12-19-22-17-7-5-6-8-18(17)27-19/h5-11,15H,12H2,1-4H3.
What are the key properties of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate?
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate has a molecular weight of 382.49 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate is sourced from PubChem (CID 55526362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).