N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride

C23H30ClN3O2S — CID 44928862

IUPACN-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)COc1ccccc1)c1nc2cc(C)c(C)cc2s1.Cl
InChIInChI=1S/C23H29N3O2S.ClH/c1-5-25(6-2)12-13-26(22(27)16-28-19-10-8-7-9-11-19)23-24-20-14-17(3)18(4)15-21(20)29-23;/h7-11,14-15H,5-6,12-13,16H2,1-4H3;1H
InChIKeyLPDVNJYGPSRAIV-UHFFFAOYSA-N
MW448.03 g/mol
LogP5.09
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride (PubChem CID 44928862) has the molecular formula C23H30ClN3O2S and a molecular weight of 448.03 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride
PubChem CID44928862
Molecular FormulaC23H30ClN3O2S
Molecular Weight448.03 g/mol
Exact Mass447.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)COc1ccccc1)c1nc2cc(C)c(C)cc2s1.Cl
InChIInChI=1S/C23H29N3O2S.ClH/c1-5-25(6-2)12-13-26(22(27)16-28-19-10-8-7-9-11-19)23-24-20-14-17(3)18(4)15-21(20)29-23;/h7-11,14-15H,5-6,12-13,16H2,1-4H3;1H
InChIKeyLPDVNJYGPSRAIV-UHFFFAOYSA-N
XLogP5.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.03
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride
CID 18577432
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7511445
2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44926558
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3-methylphenoxy)acetamide
CID 43961435
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 44928835
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7511183
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenoxyacetamide;hydrochloride
CID 18563772
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 43961325
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7507488
2-chloro-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41016530
4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43962933
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 43960653

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride (CID 44928862) is N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride is CCN(CC)CCN(C(=O)COc1ccccc1)c1nc2cc(C)c(C)cc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride?
The InChIKey is LPDVNJYGPSRAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S.ClH/c1-5-25(6-2)12-13-26(22(27)16-28-19-10-8-7-9-11-19)23-24-20-14-17(3)18(4)15-21(20)29-23;/h7-11,14-15H,5-6,12-13,16H2,1-4H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride has a molecular weight of 448.03 g/mol, XLogP of 5.09, 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-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride is sourced from PubChem (CID 44928862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).