N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide

C25H32ClN3O2S — CID 43960775

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCCN(CC)CCN(C(=O)COc1ccc(C(C)C)cc1)c1nc2c(C)c(Cl)ccc2s1
InChIInChI=1S/C25H32ClN3O2S/c1-6-28(7-2)14-15-29(25-27-24-18(5)21(26)12-13-22(24)32-25)23(30)16-31-20-10-8-19(9-11-20)17(3)4/h8-13,17H,6-7,14-16H2,1-5H3
InChIKeyRYIPCFFXAAOFOQ-UHFFFAOYSA-N
MW474.07 g/mol
LogP6.14
Rot. Bonds10

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 43960775) has the molecular formula C25H32ClN3O2S and a molecular weight of 474.07 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide
PubChem CID43960775
Molecular FormulaC25H32ClN3O2S
Molecular Weight474.07 g/mol
Exact Mass473.19
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCCN(CC)CCN(C(=O)COc1ccc(C(C)C)cc1)c1nc2c(C)c(Cl)ccc2s1
InChIInChI=1S/C25H32ClN3O2S/c1-6-28(7-2)14-15-29(25-27-24-18(5)21(26)12-13-22(24)32-25)23(30)16-31-20-10-8-19(9-11-20)17(3)4/h8-13,17H,6-7,14-16H2,1-5H3
InChIKeyRYIPCFFXAAOFOQ-UHFFFAOYSA-N
XLogP6.14
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.07
LogP ≤ 56.14
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-(diethylamino)ethyl]-2-naphthalen-2-yloxyacetamide
CID 43961353
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 43960777
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenoxy)acetamide
CID 43961488
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 43962582
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-[2-(diethylamino)ethyl]acetamide;hydrochloride
CID 44919521
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]-3,4-diethoxybenzamide
CID 43961115
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide
CID 43961454
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 43961473
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)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide
CID 43961523
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 43964547

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide (CID 43960775) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide is CCN(CC)CCN(C(=O)COc1ccc(C(C)C)cc1)c1nc2c(C)c(Cl)ccc2s1.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide?
The InChIKey is RYIPCFFXAAOFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O2S/c1-6-28(7-2)14-15-29(25-27-24-18(5)21(26)12-13-22(24)32-25)23(30)16-31-20-10-8-19(9-11-20)17(3)4/h8-13,17H,6-7,14-16H2,1-5H3.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 474.07 g/mol, XLogP of 6.14, 10 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-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 43960775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).