(2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

C23H28N2O3S — CID 100547502

IUPAC(2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)sc(=O)n2CC
InChIInChI=1S/C23H28N2O3S/c1-6-19(28-17-11-8-15(9-12-17)23(3,4)5)21(26)24-16-10-13-18-20(14-16)29-22(27)25(18)7-2/h8-14,19H,6-7H2,1-5H3,(H,24,26)/t19-/m1/s1
InChIKeyGLIVMHZULZKNRS-LJQANCHMSA-N
MW412.56 g/mol
LogP5.18
Rot. Bonds6

About (2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

(2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (PubChem CID 100547502) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is (2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
PubChem CID100547502
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name(2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)sc(=O)n2CC
InChIInChI=1S/C23H28N2O3S/c1-6-19(28-17-11-8-15(9-12-17)23(3,4)5)21(26)24-16-10-13-18-20(14-16)29-22(27)25(18)7-2/h8-14,19H,6-7H2,1-5H3,(H,24,26)/t19-/m1/s1
InChIKeyGLIVMHZULZKNRS-LJQANCHMSA-N
XLogP5.18
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluorophenoxy)butanamide
CID 100544474
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100548035
2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 133235126
(2S)-2-(2-chlorophenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100544446
(2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100547532
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide
CID 100543193
(2R)-2-(4-methoxyphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100530558
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 22577353
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2-phenoxybutanamide
CID 133244909
(2S)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2-phenoxybutanamide
CID 100559907
(2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100532643
(2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100535564

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The IUPAC name of (2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (CID 100547502) is (2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.
What is the SMILES notation for (2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The canonical SMILES for (2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is CC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)sc(=O)n2CC.
What is the InChIKey of (2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The InChIKey is GLIVMHZULZKNRS-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-6-19(28-17-11-8-15(9-12-17)23(3,4)5)21(26)24-16-10-13-18-20(14-16)29-22(27)25(18)7-2/h8-14,19H,6-7H2,1-5H3,(H,24,26)/t19-/m1/s1.
What are the key properties of (2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
(2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 412.56 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 100547502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).