N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methylpyrimidin-4-yl)phenyl]acetamide

C21H18N4O2S — CID 46927585

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methylpyrimidin-4-yl)phenyl]acetamide
SMILESCOc1ccc2nc(NC(=O)Cc3ccc(-c4ccnc(C)n4)cc3)sc2c1
InChIInChI=1S/C21H18N4O2S/c1-13-22-10-9-17(23-13)15-5-3-14(4-6-15)11-20(26)25-21-24-18-8-7-16(27-2)12-19(18)28-21/h3-10,12H,11H2,1-2H3,(H,24,25,26)
InChIKeyOZOHDLWMMRLRPE-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.25
Rot. Bonds5

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methylpyrimidin-4-yl)phenyl]acetamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methylpyrimidin-4-yl)phenyl]acetamide (PubChem CID 46927585) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methylpyrimidin-4-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methylpyrimidin-4-yl)phenyl]acetamide
PubChem CID46927585
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methylpyrimidin-4-yl)phenyl]acetamide
SMILESCOc1ccc2nc(NC(=O)Cc3ccc(-c4ccnc(C)n4)cc3)sc2c1
InChIInChI=1S/C21H18N4O2S/c1-13-22-10-9-17(23-13)15-5-3-14(4-6-15)11-20(26)25-21-24-18-8-7-16(27-2)12-19(18)28-21/h3-10,12H,11H2,1-2H3,(H,24,25,26)
InChIKeyOZOHDLWMMRLRPE-UHFFFAOYSA-N
XLogP4.25
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methylpyrimidin-4-yl)phenyl]acetamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methylpyrimidin-4-yl)phenyl]acetamide (CID 46927585) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methylpyrimidin-4-yl)phenyl]acetamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methylpyrimidin-4-yl)phenyl]acetamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methylpyrimidin-4-yl)phenyl]acetamide is COc1ccc2nc(NC(=O)Cc3ccc(-c4ccnc(C)n4)cc3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methylpyrimidin-4-yl)phenyl]acetamide?
The InChIKey is OZOHDLWMMRLRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-13-22-10-9-17(23-13)15-5-3-14(4-6-15)11-20(26)25-21-24-18-8-7-16(27-2)12-19(18)28-21/h3-10,12H,11H2,1-2H3,(H,24,25,26).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methylpyrimidin-4-yl)phenyl]acetamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methylpyrimidin-4-yl)phenyl]acetamide has a molecular weight of 390.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methylpyrimidin-4-yl)phenyl]acetamide is sourced from PubChem (CID 46927585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).