N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide

C24H24BrClN4O2S — CID 43960925

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)CCN(C(=O)c1c(-c2ccccc2Cl)noc1C)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C24H24BrClN4O2S/c1-4-29(5-2)12-13-30(24-27-19-11-10-16(25)14-20(19)33-24)23(31)21-15(3)32-28-22(21)17-8-6-7-9-18(17)26/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyQMMYGCZIQMEAIJ-UHFFFAOYSA-N
MW547.91 g/mol
LogP6.66
Rot. Bonds8

About N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 43960925) has the molecular formula C24H24BrClN4O2S and a molecular weight of 547.91 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID43960925
Molecular FormulaC24H24BrClN4O2S
Molecular Weight547.91 g/mol
Exact Mass546.05
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)CCN(C(=O)c1c(-c2ccccc2Cl)noc1C)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C24H24BrClN4O2S/c1-4-29(5-2)12-13-30(24-27-19-11-10-16(25)14-20(19)33-24)23(31)21-15(3)32-28-22(21)17-8-6-7-9-18(17)26/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyQMMYGCZIQMEAIJ-UHFFFAOYSA-N
XLogP6.66
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.91
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide
CID 43997367
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 43962035
3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 30702482
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 43964616
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide
CID 43959537
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide
CID 43962050
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 41345232
2-chloro-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41016530
3-(2-chlorophenyl)-N-(4-chlorophenyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 46232628
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41045415
2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925644
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide
CID 41345278

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 43960925) is N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide is CCN(CC)CCN(C(=O)c1c(-c2ccccc2Cl)noc1C)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is QMMYGCZIQMEAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClN4O2S/c1-4-29(5-2)12-13-30(24-27-19-11-10-16(25)14-20(19)33-24)23(31)21-15(3)32-28-22(21)17-8-6-7-9-18(17)26/h6-11,14H,4-5,12-13H2,1-3H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 547.91 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 43960925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).