2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride

C23H25Cl2N3O5S — CID 44917768

IUPAC2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
SMILESCOc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)Cc3ccc4c(c3)OCO4)nc12.Cl
InChIInChI=1S/C23H24ClN3O5S.ClH/c1-29-18-5-3-16(24)22-21(18)25-23(33-22)27(7-6-26-8-10-30-11-9-26)20(28)13-15-2-4-17-19(12-15)32-14-31-17;/h2-5,12H,6-11,13-14H2,1H3;1H
InChIKeyOYVNNEFCLWGYNB-UHFFFAOYSA-N
MW526.44 g/mol
LogP4.02
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride

2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride (PubChem CID 44917768) has the molecular formula C23H25Cl2N3O5S and a molecular weight of 526.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
PubChem CID44917768
Molecular FormulaC23H25Cl2N3O5S
Molecular Weight526.44 g/mol
Exact Mass525.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
SMILESCOc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)Cc3ccc4c(c3)OCO4)nc12.Cl
InChIInChI=1S/C23H24ClN3O5S.ClH/c1-29-18-5-3-16(24)22-21(18)25-23(33-22)27(7-6-26-8-10-30-11-9-26)20(28)13-15-2-4-17-19(12-15)32-14-31-17;/h2-5,12H,6-11,13-14H2,1H3;1H
InChIKeyOYVNNEFCLWGYNB-UHFFFAOYSA-N
XLogP4.02
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44991482
2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 41107494
(E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide;hydrochloride
CID 121047579
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide
CID 43997717
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 44916080
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997633
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 43997087
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
CID 30607780
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 25319852
5-chloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 18583436
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide
CID 43963028
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44932384

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride (CID 44917768) is 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride is COc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)Cc3ccc4c(c3)OCO4)nc12.Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride?
The InChIKey is OYVNNEFCLWGYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5S.ClH/c1-29-18-5-3-16(24)22-21(18)25-23(33-22)27(7-6-26-8-10-30-11-9-26)20(28)13-15-2-4-17-19(12-15)32-14-31-17;/h2-5,12H,6-11,13-14H2,1H3;1H.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride?
2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride has a molecular weight of 526.44 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride is sourced from PubChem (CID 44917768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).