N-[6-(2-benzylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide

C20H16N4OS — CID 25182146

IUPACN-[6-(2-benzylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(Cc4ccccc4)n3)cc2s1
InChIInChI=1S/C20H16N4OS/c1-13(25)22-20-24-17-8-7-15(12-18(17)26-20)16-9-10-21-19(23-16)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,24,25)
InChIKeyGAIUSUOTDDXAJO-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.30
Rot. Bonds4

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

N-[6-(2-benzylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 25182146) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[6-(2-benzylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-(2-benzylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide
PubChem CID25182146
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC NameN-[6-(2-benzylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(Cc4ccccc4)n3)cc2s1
InChIInChI=1S/C20H16N4OS/c1-13(25)22-20-24-17-8-7-15(12-18(17)26-20)16-9-10-21-19(23-16)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,24,25)
InChIKeyGAIUSUOTDDXAJO-UHFFFAOYSA-N
XLogP4.30
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-benzylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-(2-benzylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide (CID 25182146) is N-[6-(2-benzylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-(2-benzylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-(2-benzylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccnc(Cc4ccccc4)n3)cc2s1.
What is the InChIKey of N-[6-(2-benzylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is GAIUSUOTDDXAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c1-13(25)22-20-24-17-8-7-15(12-18(17)26-20)16-9-10-21-19(23-16)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,24,25).
What are the key properties of N-[6-(2-benzylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide?
N-[6-(2-benzylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 360.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-benzylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 25182146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).