N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride

C24H32ClN3O2S — CID 44894456

IUPACN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCOc1ccccc1)c1nc2c(C)c(C)ccc2s1.Cl
InChIInChI=1S/C24H31N3O2S.ClH/c1-5-26(6-2)15-16-27(22(28)14-17-29-20-10-8-7-9-11-20)24-25-23-19(4)18(3)12-13-21(23)30-24;/h7-13H,5-6,14-17H2,1-4H3;1H
InChIKeyNQNKKSXWZLWUCD-UHFFFAOYSA-N
MW462.06 g/mol
LogP5.48
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride (PubChem CID 44894456) has the molecular formula C24H32ClN3O2S and a molecular weight of 462.06 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
PubChem CID44894456
Molecular FormulaC24H32ClN3O2S
Molecular Weight462.06 g/mol
Exact Mass461.19
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCOc1ccccc1)c1nc2c(C)c(C)ccc2s1.Cl
InChIInChI=1S/C24H31N3O2S.ClH/c1-5-26(6-2)15-16-27(22(28)14-17-29-20-10-8-7-9-11-20)24-25-23-19(4)18(3)12-13-21(23)30-24;/h7-13H,5-6,14-17H2,1-4H3;1H
InChIKeyNQNKKSXWZLWUCD-UHFFFAOYSA-N
XLogP5.48
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.06
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7511487
3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7512678
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 18563957
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 7511859
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide
CID 43961453
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7511183
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
CID 44894383
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 41026598
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride
CID 44926742
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)acetamide;hydrochloride
CID 44927501
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenoxypropanamide
CID 41076366
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium
CID 7208127

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride (CID 44894456) is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride is CCN(CC)CCN(C(=O)CCOc1ccccc1)c1nc2c(C)c(C)ccc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride?
The InChIKey is NQNKKSXWZLWUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S.ClH/c1-5-26(6-2)15-16-27(22(28)14-17-29-20-10-8-7-9-11-20)24-25-23-19(4)18(3)12-13-21(23)30-24;/h7-13H,5-6,14-17H2,1-4H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride has a molecular weight of 462.06 g/mol, XLogP of 5.48, 10 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)-3-phenoxypropanamide;hydrochloride is sourced from PubChem (CID 44894456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).