N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide

C20H17N3O2S — CID 4857240

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)c3nc(-c4ccccc4)oc3C)sc2c1
InChIInChI=1S/C20H17N3O2S/c1-11-9-12(2)16-15(10-11)26-20(22-16)23-18(24)17-13(3)25-19(21-17)14-7-5-4-6-8-14/h4-10H,1-3H3,(H,22,23,24)
InChIKeyXJGUIBPABPFUCF-UHFFFAOYSA-N
MW363.44 g/mol
LogP5.13
Rot. Bonds3

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide (PubChem CID 4857240) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
PubChem CID4857240
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)c3nc(-c4ccccc4)oc3C)sc2c1
InChIInChI=1S/C20H17N3O2S/c1-11-9-12(2)16-15(10-11)26-20(22-16)23-18(24)17-13(3)25-19(21-17)14-7-5-4-6-8-14/h4-10H,1-3H3,(H,22,23,24)
InChIKeyXJGUIBPABPFUCF-UHFFFAOYSA-N
XLogP5.13
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 813916
(2,4,6-trimethylphenyl) 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 30724380
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
CID 5124453
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 7926865
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2-phenylethyl)benzamide
CID 19226196
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide
CID 3318366
3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 1085238
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 2490363
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methylphenyl)acetamide
CID 30848217
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 16879750
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 17334899

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide (CID 4857240) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide is Cc1cc(C)c2nc(NC(=O)c3nc(-c4ccccc4)oc3C)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide?
The InChIKey is XJGUIBPABPFUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-11-9-12(2)16-15(10-11)26-20(22-16)23-18(24)17-13(3)25-19(21-17)14-7-5-4-6-8-14/h4-10H,1-3H3,(H,22,23,24).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 4857240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).