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

C23H23BrN4O2S — CID 43962035

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCCN(CC)CCN(C(=O)c1cc(-c2ccccc2)on1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C23H23BrN4O2S/c1-3-27(4-2)12-13-28(23-25-18-11-10-17(24)14-21(18)31-23)22(29)19-15-20(30-26-19)16-8-6-5-7-9-16/h5-11,14-15H,3-4,12-13H2,1-2H3
InChIKeySRHJKYIQYURRQL-UHFFFAOYSA-N
MW499.43 g/mol
LogP5.70
Rot. Bonds8

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 43962035) has the molecular formula C23H23BrN4O2S and a molecular weight of 499.43 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID43962035
Molecular FormulaC23H23BrN4O2S
Molecular Weight499.43 g/mol
Exact Mass498.07
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCCN(CC)CCN(C(=O)c1cc(-c2ccccc2)on1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C23H23BrN4O2S/c1-3-27(4-2)12-13-28(23-25-18-11-10-17(24)14-21(18)31-23)22(29)19-15-20(30-26-19)16-8-6-5-7-9-16/h5-11,14-15H,3-4,12-13H2,1-2H3
InChIKeySRHJKYIQYURRQL-UHFFFAOYSA-N
XLogP5.70
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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]-3-phenylpropanamide
CID 41345278
N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 43960925
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]-4-methylsulfonylbenzamide
CID 41045415
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 16808556
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 41345232
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-phenyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 43987065
3-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 41345761
3-bromo-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345882
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride
CID 44925557
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 43960653

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 43962035) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide is CCN(CC)CCN(C(=O)c1cc(-c2ccccc2)on1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is SRHJKYIQYURRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O2S/c1-3-27(4-2)12-13-28(23-25-18-11-10-17(24)14-21(18)31-23)22(29)19-15-20(30-26-19)16-8-6-5-7-9-16/h5-11,14-15H,3-4,12-13H2,1-2H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 499.43 g/mol, XLogP of 5.70, 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)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 43962035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).