N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide

C21H25N3O3S — CID 43958972

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
SMILESCOc1cc2nc(N(CCN(C)C)C(=O)Cc3ccccc3)sc2cc1OC
InChIInChI=1S/C21H25N3O3S/c1-23(2)10-11-24(20(25)12-15-8-6-5-7-9-15)21-22-16-13-17(26-3)18(27-4)14-19(16)28-21/h5-9,13-14H,10-12H2,1-4H3
InChIKeyQWIOLLJMBDSEKL-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.45
Rot. Bonds8

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide (PubChem CID 43958972) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
PubChem CID43958972
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
SMILESCOc1cc2nc(N(CCN(C)C)C(=O)Cc3ccccc3)sc2cc1OC
InChIInChI=1S/C21H25N3O3S/c1-23(2)10-11-24(20(25)12-15-8-6-5-7-9-15)21-22-16-13-17(26-3)18(27-4)14-19(16)28-21/h5-9,13-14H,10-12H2,1-4H3
InChIKeyQWIOLLJMBDSEKL-UHFFFAOYSA-N
XLogP3.45
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
CID 7511073
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide
CID 41344231
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide;hydrochloride
CID 44924245
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 16808282
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 16808305
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 43960027
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)acetamide
CID 8718657
5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 43958923
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718667
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 43964039
4-[benzyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964083
4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926583

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide (CID 43958972) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide is COc1cc2nc(N(CCN(C)C)C(=O)Cc3ccccc3)sc2cc1OC.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide?
The InChIKey is QWIOLLJMBDSEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-23(2)10-11-24(20(25)12-15-8-6-5-7-9-15)21-22-16-13-17(26-3)18(27-4)14-19(16)28-21/h5-9,13-14H,10-12H2,1-4H3.
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide has a molecular weight of 399.52 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide is sourced from PubChem (CID 43958972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).