3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide

C21H23BrClN3OS — CID 43963111

IUPAC3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCN(C(=O)c1cccc(Br)c1)c1nc2c(C)cc(Cl)cc2s1
InChIInChI=1S/C21H23BrClN3OS/c1-4-25(5-2)9-10-26(20(27)15-7-6-8-16(22)12-15)21-24-19-14(3)11-17(23)13-18(19)28-21/h6-8,11-13H,4-5,9-10H2,1-3H3
InChIKeyKNAQCCGHLFTTBQ-UHFFFAOYSA-N
MW480.86 g/mol
LogP6.01
Rot. Bonds7

About 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide

3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 43963111) has the molecular formula C21H23BrClN3OS and a molecular weight of 480.86 g/mol. Its IUPAC name is 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
PubChem CID43963111
Molecular FormulaC21H23BrClN3OS
Molecular Weight480.86 g/mol
Exact Mass479.04
IUPAC Name3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCN(C(=O)c1cccc(Br)c1)c1nc2c(C)cc(Cl)cc2s1
InChIInChI=1S/C21H23BrClN3OS/c1-4-25(5-2)9-10-26(20(27)15-7-6-8-16(22)12-15)21-24-19-14(3)11-17(23)13-18(19)28-21/h6-8,11-13H,4-5,9-10H2,1-3H3
InChIKeyKNAQCCGHLFTTBQ-UHFFFAOYSA-N
XLogP6.01
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926851
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]naphthalene-1-carboxamide
CID 43963151
3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41319329
3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41344409
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
CID 44929284
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]acetamide;hydrochloride
CID 44929147
4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926850
3-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925880
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide
CID 8701955
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 7511875
3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 41345670
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925772

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide?
The IUPAC name of 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide (CID 43963111) is 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide is CCN(CC)CCN(C(=O)c1cccc(Br)c1)c1nc2c(C)cc(Cl)cc2s1.
What is the InChIKey of 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide?
The InChIKey is KNAQCCGHLFTTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3OS/c1-4-25(5-2)9-10-26(20(27)15-7-6-8-16(22)12-15)21-24-19-14(3)11-17(23)13-18(19)28-21/h6-8,11-13H,4-5,9-10H2,1-3H3.
What are the key properties of 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide?
3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 480.86 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 43963111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).