N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride

C22H27Cl2N3O2S — CID 44927455

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride
SMILESCOc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)Cc3cc(C)ccc3C)nc12.Cl
InChIInChI=1S/C22H26ClN3O2S.ClH/c1-14-6-7-15(2)16(12-14)13-19(27)26(11-10-25(3)4)22-24-20-18(28-5)9-8-17(23)21(20)29-22;/h6-9,12H,10-11,13H2,1-5H3;1H
InChIKeyVGTNWTJBIFJJMX-UHFFFAOYSA-N
MW468.45 g/mol
LogP5.13
Rot. Bonds7

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride (PubChem CID 44927455) has the molecular formula C22H27Cl2N3O2S and a molecular weight of 468.45 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride
PubChem CID44927455
Molecular FormulaC22H27Cl2N3O2S
Molecular Weight468.45 g/mol
Exact Mass467.12
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride
SMILESCOc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)Cc3cc(C)ccc3C)nc12.Cl
InChIInChI=1S/C22H26ClN3O2S.ClH/c1-14-6-7-15(2)16(12-14)13-19(27)26(11-10-25(3)4)22-24-20-18(28-5)9-8-17(23)21(20)29-22;/h6-9,12H,10-11,13H2,1-5H3;1H
InChIKeyVGTNWTJBIFJJMX-UHFFFAOYSA-N
XLogP5.13
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.45
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 8670540
N-[2-(diethylamino)ethyl]-2-(2,5-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44927448
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 7590391
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide
CID 7511079
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 7590425
2,4-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44938572
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethylbenzamide
CID 41076624
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41344580
2-(5-chlorothiophen-2-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41341184
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide chloride
CID 53352903
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dimethylbenzamide
CID 43964682
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 43994723

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride (CID 44927455) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride is COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)Cc3cc(C)ccc3C)nc12.Cl.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride?
The InChIKey is VGTNWTJBIFJJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S.ClH/c1-14-6-7-15(2)16(12-14)13-19(27)26(11-10-25(3)4)22-24-20-18(28-5)9-8-17(23)21(20)29-22;/h6-9,12H,10-11,13H2,1-5H3;1H.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride has a molecular weight of 468.45 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 44927455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).