N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride

C25H34ClN3O4S — CID 44991441

IUPACN-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride
SMILESCCOc1ccc(CC(=O)N(CCN(CC)CC)c2nc3c(OC)ccc(OC)c3s2)cc1.Cl
InChIInChI=1S/C25H33N3O4S.ClH/c1-6-27(7-2)15-16-28(22(29)17-18-9-11-19(12-10-18)32-8-3)25-26-23-20(30-4)13-14-21(31-5)24(23)33-25;/h9-14H,6-8,15-17H2,1-5H3;1H
InChIKeyMOSUAAGEARRRFK-UHFFFAOYSA-N
MW508.08 g/mol
LogP5.05
Rot. Bonds12

About N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride (PubChem CID 44991441) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride
PubChem CID44991441
Molecular FormulaC25H34ClN3O4S
Molecular Weight508.08 g/mol
Exact Mass507.20
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride
SMILESCCOc1ccc(CC(=O)N(CCN(CC)CC)c2nc3c(OC)ccc(OC)c3s2)cc1.Cl
InChIInChI=1S/C25H33N3O4S.ClH/c1-6-27(7-2)15-16-28(22(29)17-18-9-11-19(12-10-18)32-8-3)25-26-23-20(30-4)13-14-21(31-5)24(23)33-25;/h9-14H,6-8,15-17H2,1-5H3;1H
InChIKeyMOSUAAGEARRRFK-UHFFFAOYSA-N
XLogP5.05
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.08
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide
CID 43961651
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44992167
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide;hydrochloride
CID 44919627
2-(5-chlorothiophen-2-yl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41341180
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide;hydrochloride
CID 44991283
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44991482
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
CID 7511073
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 44927546
N-[2-(diethylamino)ethyl]-2-(2,5-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44927448
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-[2-(diethylamino)ethyl]acetamide;hydrochloride
CID 44919550
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 43960777
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 7512003

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride (CID 44991441) is N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride is CCOc1ccc(CC(=O)N(CCN(CC)CC)c2nc3c(OC)ccc(OC)c3s2)cc1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride?
The InChIKey is MOSUAAGEARRRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S.ClH/c1-6-27(7-2)15-16-28(22(29)17-18-9-11-19(12-10-18)32-8-3)25-26-23-20(30-4)13-14-21(31-5)24(23)33-25;/h9-14H,6-8,15-17H2,1-5H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride has a molecular weight of 508.08 g/mol, XLogP of 5.05, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride is sourced from PubChem (CID 44991441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).