1-[2-oxo-3-[5-[[6-(1-phenylethyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile

C25H22N4O2S — CID 153198692

About 1-[2-oxo-3-[5-[[6-(1-phenylethyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile

1-[2-oxo-3-[5-[[6-(1-phenylethyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile (PubChem CID 153198692) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-[2-oxo-3-[5-[[6-(1-phenylethyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-oxo-3-[5-[[6-(1-phenylethyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile
• PubChem CID: 153198692
• Molecular Formula: C25H22N4O2S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.15
• IUPAC Name: 1-[2-oxo-3-[5-[[6-(1-phenylethyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile
• SMILES: CC(c1ccccc1)c1ccc2nc(Cc3nnc(CC(=O)CC4(C#N)CC4)o3)sc2c1
• InChI: InChI=1S/C25H22N4O2S/c1-16(17-5-3-2-4-6-17)18-7-8-20-21(11-18)32-24(27-20)13-23-29-28-22(31-23)12-19(30)14-25(15-26)9-10-25/h2-8,11,16H,9-10,12-14H2,1H3
• InChIKey: WJMHEJISQXPKSY-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 92.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-3-[5-[[6-(1-phenylethyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[2-oxo-3-[5-[[6-(1-phenylethyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile (CID 153198692) is 1-[2-oxo-3-[5-[[6-(1-phenylethyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[2-oxo-3-[5-[[6-(1-phenylethyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[2-oxo-3-[5-[[6-(1-phenylethyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile is CC(c1ccccc1)c1ccc2nc(Cc3nnc(CC(=O)CC4(C#N)CC4)o3)sc2c1.

What is the InChIKey of 1-[2-oxo-3-[5-[[6-(1-phenylethyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile?

The InChIKey is WJMHEJISQXPKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-16(17-5-3-2-4-6-17)18-7-8-20-21(11-18)32-24(27-20)13-23-29-28-22(31-23)12-19(30)14-25(15-26)9-10-25/h2-8,11,16H,9-10,12-14H2,1H3.

What are the key properties of 1-[2-oxo-3-[5-[[6-(1-phenylethyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile?

1-[2-oxo-3-[5-[[6-(1-phenylethyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile has a molecular weight of 442.54 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-3-[5-[[6-(1-phenylethyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 153198692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).