2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide

C20H22N2O4S2 — CID 1075300

IUPAC2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1
InChIInChI=1S/C20H22N2O4S2/c1-12(2)15-7-5-13(3)9-17(15)26-11-19(23)22-20-21-16-8-6-14(28(4,24)25)10-18(16)27-20/h5-10,12H,11H2,1-4H3,(H,21,22,23)
InChIKeyQFUKUDRYZDNOFX-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.15
Rot. Bonds6

About 2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide

2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 1075300) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID1075300
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1
InChIInChI=1S/C20H22N2O4S2/c1-12(2)15-7-5-13(3)9-17(15)26-11-19(23)22-20-21-16-8-6-14(28(4,24)25)10-18(16)27-20/h5-10,12H,11H2,1-4H3,(H,21,22,23)
InChIKeyQFUKUDRYZDNOFX-UHFFFAOYSA-N
XLogP4.15
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 19202324
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1075302
N-(2-methyl-5-methylsulfonylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 26811243
N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 4507693
2-(3-chlorophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 19174332
2-(2,4-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836392
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propylphenoxy)acetamide
CID 1190284
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2-propan-2-ylphenoxy)acetamide
CID 35569922
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19178430
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenoxy)acetamide
CID 53268762
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(2,3,5-trimethylphenoxy)acetamide
CID 108745532

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (CID 1075300) is 2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc(C(C)C)c(OCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1.
What is the InChIKey of 2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is QFUKUDRYZDNOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-12(2)15-7-5-13(3)9-17(15)26-11-19(23)22-20-21-16-8-6-14(28(4,24)25)10-18(16)27-20/h5-10,12H,11H2,1-4H3,(H,21,22,23).
What are the key properties of 2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 418.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1075300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).