N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide

C24H31N3O2S — CID 43961453

IUPACN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide
SMILESCCN(CC)CCN(C(=O)COc1cccc(C)c1)c1nc2c(C)c(C)ccc2s1
InChIInChI=1S/C24H31N3O2S/c1-6-26(7-2)13-14-27(22(28)16-29-20-10-8-9-17(3)15-20)24-25-23-19(5)18(4)11-12-21(23)30-24/h8-12,15H,6-7,13-14,16H2,1-5H3
InChIKeyQSSQZLVKVBZCHE-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.98
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide (PubChem CID 43961453) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide
PubChem CID43961453
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide
SMILESCCN(CC)CCN(C(=O)COc1cccc(C)c1)c1nc2c(C)c(C)ccc2s1
InChIInChI=1S/C24H31N3O2S/c1-6-26(7-2)13-14-27(22(28)16-29-20-10-8-9-17(3)15-20)24-25-23-19(5)18(4)11-12-21(23)30-24/h8-12,15H,6-7,13-14,16H2,1-5H3
InChIKeyQSSQZLVKVBZCHE-UHFFFAOYSA-N
XLogP4.98
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)acetamide
CID 43961555
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methylphenoxy)acetamide
CID 43961454
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3-methylphenoxy)acetamide
CID 43961435
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
CID 44894456
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-naphthalen-2-yloxyacetamide
CID 43961353
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41346274
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 7511859
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 43961473
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)acetamide;hydrochloride
CID 44927501
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-diethoxybenzamide
CID 43961113
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 43960775
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride
CID 44928862

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide (CID 43961453) is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide is CCN(CC)CCN(C(=O)COc1cccc(C)c1)c1nc2c(C)c(C)ccc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide?
The InChIKey is QSSQZLVKVBZCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-6-26(7-2)13-14-27(22(28)16-29-20-10-8-9-17(3)15-20)24-25-23-19(5)18(4)11-12-21(23)30-24/h8-12,15H,6-7,13-14,16H2,1-5H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide?
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide has a molecular weight of 425.60 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 43961453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).