N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide

C21H24ClN3O2S — CID 43961454

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)N(CCN(C)C)c2nc3c(C)c(Cl)ccc3s2)c1
InChIInChI=1S/C21H24ClN3O2S/c1-14-6-5-7-16(12-14)27-13-19(26)25(11-10-24(3)4)21-23-20-15(2)17(22)8-9-18(20)28-21/h5-9,12H,10-11,13H2,1-4H3
InChIKeyUQXGPJMXZZIUJZ-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.54
Rot. Bonds7

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide (PubChem CID 43961454) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide
PubChem CID43961454
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)N(CCN(C)C)c2nc3c(C)c(Cl)ccc3s2)c1
InChIInChI=1S/C21H24ClN3O2S/c1-14-6-5-7-16(12-14)27-13-19(26)25(11-10-24(3)4)21-23-20-15(2)17(22)8-9-18(20)28-21/h5-9,12H,10-11,13H2,1-4H3
InChIKeyUQXGPJMXZZIUJZ-UHFFFAOYSA-N
XLogP4.54
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenoxy)acetamide
CID 43961488
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide
CID 43961453
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-naphthalen-2-yloxyacetamide
CID 43961353
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide
CID 41343917
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3-methylphenoxy)acetamide
CID 43964831
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 43960775
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 43967123
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320432
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylacetamide
CID 41341372
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997316
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 41026611
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966778

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide (CID 43961454) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)N(CCN(C)C)c2nc3c(C)c(Cl)ccc3s2)c1.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is UQXGPJMXZZIUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-14-6-5-7-16(12-14)27-13-19(26)25(11-10-24(3)4)21-23-20-15(2)17(22)8-9-18(20)28-21/h5-9,12H,10-11,13H2,1-4H3.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 417.96 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 43961454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).