N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide

C25H32ClN3O3S — CID 43961115

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N(CCN(CC)CC)c2nc3c(C)c(Cl)ccc3s2)cc1OCC
InChIInChI=1S/C25H32ClN3O3S/c1-6-28(7-2)14-15-29(25-27-23-17(5)19(26)11-13-22(23)33-25)24(30)18-10-12-20(31-8-3)21(16-18)32-9-4/h10-13,16H,6-9,14-15H2,1-5H3
InChIKeyKXCTZHXPJGKOQR-UHFFFAOYSA-N
MW490.07 g/mol
LogP6.04
Rot. Bonds11

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide (PubChem CID 43961115) has the molecular formula C25H32ClN3O3S and a molecular weight of 490.07 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide
PubChem CID43961115
Molecular FormulaC25H32ClN3O3S
Molecular Weight490.07 g/mol
Exact Mass489.19
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N(CCN(CC)CC)c2nc3c(C)c(Cl)ccc3s2)cc1OCC
InChIInChI=1S/C25H32ClN3O3S/c1-6-28(7-2)14-15-29(25-27-23-17(5)19(26)11-13-22(23)33-25)24(30)18-10-12-20(31-8-3)21(16-18)32-9-4/h10-13,16H,6-9,14-15H2,1-5H3
InChIKeyKXCTZHXPJGKOQR-UHFFFAOYSA-N
XLogP6.04
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.07
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-diethoxybenzamide
CID 43961113
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride
CID 44928636
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 41346234
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride
CID 44926294
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 44926764
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 43959764
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-naphthalen-2-yloxyacetamide
CID 43961353
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-[2-(diethylamino)ethyl]acetamide;hydrochloride
CID 44919521
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 43961625
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 40888038
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 43960775
4-acetyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41345519

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide (CID 43961115) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)N(CCN(CC)CC)c2nc3c(C)c(Cl)ccc3s2)cc1OCC.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide?
The InChIKey is KXCTZHXPJGKOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3S/c1-6-28(7-2)14-15-29(25-27-23-17(5)19(26)11-13-22(23)33-25)24(30)18-10-12-20(31-8-3)21(16-18)32-9-4/h10-13,16H,6-9,14-15H2,1-5H3.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide has a molecular weight of 490.07 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide is sourced from PubChem (CID 43961115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).