(2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide

C21H24N2O3S — CID 100556926

IUPAC(2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C
InChIInChI=1S/C21H24N2O3S/c1-5-17(26-18-9-7-6-8-14(18)4)20(24)22-15-10-11-16-19(12-15)27-21(25)23(16)13(2)3/h6-13,17H,5H2,1-4H3,(H,22,24)/t17-/m1/s1
InChIKeyAFNYQYLXIDEQTG-QGZVFWFLSA-N
MW384.50 g/mol
LogP4.75
Rot. Bonds6

About (2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide

(2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide (PubChem CID 100556926) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
PubChem CID100556926
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C
InChIInChI=1S/C21H24N2O3S/c1-5-17(26-18-9-7-6-8-14(18)4)20(24)22-15-10-11-16-19(12-15)27-21(25)23(16)13(2)3/h6-13,17H,5H2,1-4H3,(H,22,24)/t17-/m1/s1
InChIKeyAFNYQYLXIDEQTG-QGZVFWFLSA-N
XLogP4.75
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2-phenoxybutanamide
CID 100559907
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2-phenoxybutanamide
CID 133244909
2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 133244822
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 100560006
2-naphthalen-1-yloxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 133244800
2-(2-methoxyphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 133244855
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
1-(2-methoxyphenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)urea
CID 100561516
(2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100532643
2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 133244908

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
The IUPAC name of (2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide (CID 100556926) is (2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide.
What is the SMILES notation for (2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
The canonical SMILES for (2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide is CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C.
What is the InChIKey of (2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
The InChIKey is AFNYQYLXIDEQTG-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-5-17(26-18-9-7-6-8-14(18)4)20(24)22-15-10-11-16-19(12-15)27-21(25)23(16)13(2)3/h6-13,17H,5H2,1-4H3,(H,22,24)/t17-/m1/s1.
What are the key properties of (2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
(2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 384.50 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 100556926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).