N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride

C26H28ClN3O3S — CID 44923124

IUPACN-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccccc3Oc3ccccc3)sc2c1.Cl
InChIInChI=1S/C26H27N3O3S.ClH/c1-4-31-20-14-15-22-24(18-20)33-26(27-22)29(17-16-28(2)3)25(30)21-12-8-9-13-23(21)32-19-10-6-5-7-11-19;/h5-15,18H,4,16-17H2,1-3H3;1H
InChIKeyGDDIBHRHPVHRDS-UHFFFAOYSA-N
MW498.05 g/mol
LogP6.12
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride (PubChem CID 44923124) has the molecular formula C26H28ClN3O3S and a molecular weight of 498.05 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
PubChem CID44923124
Molecular FormulaC26H28ClN3O3S
Molecular Weight498.05 g/mol
Exact Mass497.15
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccccc3Oc3ccccc3)sc2c1.Cl
InChIInChI=1S/C26H27N3O3S.ClH/c1-4-31-20-14-15-22-24(18-20)33-26(27-22)29(17-16-28(2)3)25(30)21-12-8-9-13-23(21)32-19-10-6-5-7-11-19;/h5-15,18H,4,16-17H2,1-3H3;1H
InChIKeyGDDIBHRHPVHRDS-UHFFFAOYSA-N
XLogP6.12
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.05
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride
CID 18563734
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512091
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7507488
N-[2-(dimethylamino)ethyl]-2-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507384
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
CID 44925073
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1H-indole-3-carboxamide
CID 43961841
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride
CID 44923029
4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923050
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride
CID 44927601
N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43961088
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
CID 43961190
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride
CID 16896536

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride (CID 44923124) is N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride is CCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccccc3Oc3ccccc3)sc2c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride?
The InChIKey is GDDIBHRHPVHRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S.ClH/c1-4-31-20-14-15-22-24(18-20)33-26(27-22)29(17-16-28(2)3)25(30)21-12-8-9-13-23(21)32-19-10-6-5-7-11-19;/h5-15,18H,4,16-17H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride has a molecular weight of 498.05 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride is sourced from PubChem (CID 44923124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).