N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide

C20H21Cl2N3O3S — CID 41076059

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide
SMILESCOc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)COc3ccc(Cl)cc3)nc12
InChIInChI=1S/C20H21Cl2N3O3S/c1-24(2)10-11-25(17(26)12-28-14-6-4-13(21)5-7-14)20-23-18-16(27-3)9-8-15(22)19(18)29-20/h4-9H,10-12H2,1-3H3
InChIKeyYWHLVIAYXGBEBN-UHFFFAOYSA-N
MW454.38 g/mol
LogP4.59
Rot. Bonds8

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 41076059) has the molecular formula C20H21Cl2N3O3S and a molecular weight of 454.38 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID41076059
Molecular FormulaC20H21Cl2N3O3S
Molecular Weight454.38 g/mol
Exact Mass453.07
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide
SMILESCOc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)COc3ccc(Cl)cc3)nc12
InChIInChI=1S/C20H21Cl2N3O3S/c1-24(2)10-11-25(17(26)12-28-14-6-4-13(21)5-7-14)20-23-18-16(27-3)9-8-15(22)19(18)29-20/h4-9H,10-12H2,1-3H3
InChIKeyYWHLVIAYXGBEBN-UHFFFAOYSA-N
XLogP4.59
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide
CID 43964808
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 43960777
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2-fluorophenoxy)acetamide
CID 43964570
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
CID 44909993
2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide chloride
CID 53351247
4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41076018
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide
CID 41343917
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)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997633
2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44922965
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 7590425
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 7590391

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide (CID 41076059) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide is COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)COc3ccc(Cl)cc3)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is YWHLVIAYXGBEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3S/c1-24(2)10-11-25(17(26)12-28-14-6-4-13(21)5-7-14)20-23-18-16(27-3)9-8-15(22)19(18)29-20/h4-9H,10-12H2,1-3H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 454.38 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 41076059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).