(2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

C20H22N2O3S — CID 100532643

IUPAC(2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C20H22N2O3S/c1-5-17(25-15-8-6-12(2)13(3)10-15)19(23)21-14-7-9-16-18(11-14)26-20(24)22(16)4/h6-11,17H,5H2,1-4H3,(H,21,23)/t17-/m0/s1
InChIKeyXAGJMOXRQZNSSN-KRWDZBQOSA-N
MW370.47 g/mol
LogP4.01
Rot. Bonds5

About (2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

(2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (PubChem CID 100532643) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
PubChem CID100532643
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C20H22N2O3S/c1-5-17(25-15-8-6-12(2)13(3)10-15)19(23)21-14-7-9-16-18(11-14)26-20(24)22(16)4/h6-11,17H,5H2,1-4H3,(H,21,23)/t17-/m0/s1
InChIKeyXAGJMOXRQZNSSN-KRWDZBQOSA-N
XLogP4.01
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100535564
(2R)-2-(4-methoxyphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100530558
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 100560006
(2S)-2-(3,4-dimethylphenoxy)-N-naphthalen-2-ylbutanamide
CID 28636461
(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluorophenoxy)butanamide
CID 100544474
(2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100547502
(2R)-N-(3-chloro-4-methylphenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 94015863
(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)-N-(3,4-difluorophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92682069
(2R)-2-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133224

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (CID 100532643) is (2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The canonical SMILES for (2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C.
What is the InChIKey of (2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The InChIKey is XAGJMOXRQZNSSN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-5-17(25-15-8-6-12(2)13(3)10-15)19(23)21-14-7-9-16-18(11-14)26-20(24)22(16)4/h6-11,17H,5H2,1-4H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
(2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 370.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 100532643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).