N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide

C22H27N3O3S — CID 7511079

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide
SMILESCOc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3cc(C)ccc3C)nc12
InChIInChI=1S/C22H27N3O3S/c1-14-7-8-15(2)16(13-14)21(26)25(12-11-24(3)4)22-23-19-17(27-5)9-10-18(28-6)20(19)29-22/h7-10,13H,11-12H2,1-6H3
InChIKeyYYAKISSCTYQOAI-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.14
Rot. Bonds7

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide (PubChem CID 7511079) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide
PubChem CID7511079
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide
SMILESCOc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3cc(C)ccc3C)nc12
InChIInChI=1S/C22H27N3O3S/c1-14-7-8-15(2)16(13-14)21(26)25(12-11-24(3)4)22-23-19-17(27-5)9-10-18(28-6)20(19)29-22/h7-10,13H,11-12H2,1-6H3
InChIKeyYYAKISSCTYQOAI-UHFFFAOYSA-N
XLogP4.14
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41346709
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7511987
3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium
CID 7512934
5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 43961174
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide;hydrochloride
CID 44924846
N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 8670540
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7510997
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41344580
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44927287
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7525126
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride
CID 44927455
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 41344629

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide (CID 7511079) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide is COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3cc(C)ccc3C)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide?
The InChIKey is YYAKISSCTYQOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-14-7-8-15(2)16(13-14)21(26)25(12-11-24(3)4)22-23-19-17(27-5)9-10-18(28-6)20(19)29-22/h7-10,13H,11-12H2,1-6H3.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide has a molecular weight of 413.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide is sourced from PubChem (CID 7511079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).