N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide

C22H27N3O2S — CID 8718747

IUPACN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N(CCN(C)C)c2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C22H27N3O2S/c1-15-6-7-16(2)21-20(15)23-22(28-21)25(13-12-24(3)4)19(26)14-17-8-10-18(27-5)11-9-17/h6-11H,12-14H2,1-5H3
InChIKeyXZAVOEUXEDRGLR-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.06
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide

N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide (PubChem CID 8718747) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
PubChem CID8718747
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N(CCN(C)C)c2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C22H27N3O2S/c1-15-6-7-16(2)21-20(15)23-22(28-21)25(13-12-24(3)4)19(26)14-17-8-10-18(27-5)11-9-17/h6-11H,12-14H2,1-5H3
InChIKeyXZAVOEUXEDRGLR-UHFFFAOYSA-N
XLogP4.06
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 18586223
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718729
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 43964858
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
CID 7511073
N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 8670540
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide
CID 18586133
2-(5-chlorothiophen-2-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41341184
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718667
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
CID 43964522
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44992167
N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7510985
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7510999

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide (CID 8718747) is N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)N(CCN(C)C)c2nc3c(C)ccc(C)c3s2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide?
The InChIKey is XZAVOEUXEDRGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15-6-7-16(2)21-20(15)23-22(28-21)25(13-12-24(3)4)19(26)14-17-8-10-18(27-5)11-9-17/h6-11H,12-14H2,1-5H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide?
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide has a molecular weight of 397.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 8718747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).