N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride

C22H28ClN3O2S — CID 44894383

IUPACN-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
SMILESCc1cc(C)c2nc(N(CCN(C)C)C(=O)CCOc3ccccc3)sc2c1.Cl
InChIInChI=1S/C22H27N3O2S.ClH/c1-16-14-17(2)21-19(15-16)28-22(23-21)25(12-11-24(3)4)20(26)10-13-27-18-8-6-5-7-9-18;/h5-9,14-15H,10-13H2,1-4H3;1H
InChIKeyLFXGUFWRPINCHK-UHFFFAOYSA-N
MW434.01 g/mol
LogP4.70
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride (PubChem CID 44894383) has the molecular formula C22H28ClN3O2S and a molecular weight of 434.01 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
PubChem CID44894383
Molecular FormulaC22H28ClN3O2S
Molecular Weight434.01 g/mol
Exact Mass433.16
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
SMILESCc1cc(C)c2nc(N(CCN(C)C)C(=O)CCOc3ccccc3)sc2c1.Cl
InChIInChI=1S/C22H27N3O2S.ClH/c1-16-14-17(2)21-19(15-16)28-22(23-21)25(12-11-24(3)4)20(26)10-13-27-18-8-6-5-7-9-18;/h5-9,14-15H,10-13H2,1-4H3;1H
InChIKeyLFXGUFWRPINCHK-UHFFFAOYSA-N
XLogP4.70
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.01
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7512749
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride
CID 44932438
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride
CID 44924539
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7208199
2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41046369
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 44927539
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7510999
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937563
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7511487
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium
CID 7208127
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)acetamide
CID 41099732
N-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide
CID 4661050

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride (CID 44894383) is N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride is Cc1cc(C)c2nc(N(CCN(C)C)C(=O)CCOc3ccccc3)sc2c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride?
The InChIKey is LFXGUFWRPINCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S.ClH/c1-16-14-17(2)21-19(15-16)28-22(23-21)25(12-11-24(3)4)20(26)10-13-27-18-8-6-5-7-9-18;/h5-9,14-15H,10-13H2,1-4H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride has a molecular weight of 434.01 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride is sourced from PubChem (CID 44894383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).