N-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide

C31H31N5O2S — CID 146694760

About N-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide

N-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 146694760) has the molecular formula C31H31N5O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
• PubChem CID: 146694760
• Molecular Formula: C31H31N5O2S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.22
• IUPAC Name: N-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
• SMILES: CN1CCC(Cc2ccc(NC(=O)Cc3nnc(Cc4nc5ccc(-c6ccccc6)cc5s4)o3)cc2)CC1
• InChI: InChI=1S/C31H31N5O2S/c1-36-15-13-22(14-16-36)17-21-7-10-25(11-8-21)32-28(37)19-29-34-35-30(38-29)20-31-33-26-12-9-24(18-27(26)39-31)23-5-3-2-4-6-23/h2-12,18,22H,13-17,19-20H2,1H3,(H,32,37)
• InChIKey: QNWVANWYJYNTNL-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 84.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?

The IUPAC name of N-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 146694760) is N-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.

What is the SMILES notation for N-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?

The canonical SMILES for N-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is CN1CCC(Cc2ccc(NC(=O)Cc3nnc(Cc4nc5ccc(-c6ccccc6)cc5s4)o3)cc2)CC1.

What is the InChIKey of N-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?

The InChIKey is QNWVANWYJYNTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2S/c1-36-15-13-22(14-16-36)17-21-7-10-25(11-8-21)32-28(37)19-29-34-35-30(38-29)20-31-33-26-12-9-24(18-27(26)39-31)23-5-3-2-4-6-23/h2-12,18,22H,13-17,19-20H2,1H3,(H,32,37).

What are the key properties of N-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?

N-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 537.69 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 146694760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).