4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

C22H26BrN3O2S — CID 41346465

IUPAC4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(Br)cc1)c1nc2c(OC)ccc(C)c2s1
InChIInChI=1S/C22H26BrN3O2S/c1-5-25(6-2)13-14-26(21(27)16-8-10-17(23)11-9-16)22-24-19-18(28-4)12-7-15(3)20(19)29-22/h7-12H,5-6,13-14H2,1-4H3
InChIKeyPTXTZPGGNUQZDH-UHFFFAOYSA-N
MW476.44 g/mol
LogP5.36
Rot. Bonds8

About 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41346465) has the molecular formula C22H26BrN3O2S and a molecular weight of 476.44 g/mol. Its IUPAC name is 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID41346465
Molecular FormulaC22H26BrN3O2S
Molecular Weight476.44 g/mol
Exact Mass475.09
IUPAC Name4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(Br)cc1)c1nc2c(OC)ccc(C)c2s1
InChIInChI=1S/C22H26BrN3O2S/c1-5-25(6-2)13-14-26(21(27)16-8-10-17(23)11-9-16)22-24-19-18(28-4)12-7-15(3)20(19)29-22/h7-12H,5-6,13-14H2,1-4H3
InChIKeyPTXTZPGGNUQZDH-UHFFFAOYSA-N
XLogP5.36
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
CID 44927068
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7511971
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 43961075
4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18563971
N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41346475
5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43961143
N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41346477
3,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43960282
N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43960289
N-[2-(diethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44894461
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7511987
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43962406

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (CID 41346465) is 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1ccc(Br)cc1)c1nc2c(OC)ccc(C)c2s1.
What is the InChIKey of 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is PTXTZPGGNUQZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2S/c1-5-25(6-2)13-14-26(21(27)16-8-10-17(23)11-9-16)22-24-19-18(28-4)12-7-15(3)20(19)29-22/h7-12H,5-6,13-14H2,1-4H3.
What are the key properties of 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 476.44 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41346465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).