2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide

C29H33N5O2S — CID 171586295

About 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide

2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide (PubChem CID 171586295) has the molecular formula C29H33N5O2S and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide
• PubChem CID: 171586295
• Molecular Formula: C29H33N5O2S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.24
• IUPAC Name: 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide
• SMILES: Cc1cn(Cc2ccc(-c3cccc([C@@H](C)NC(=O)c4cc(OC5CCNCC5)ccc4C)c3)s2)nn1
• InChI: InChI=1S/C29H33N5O2S/c1-19-7-8-25(36-24-11-13-30-14-12-24)16-27(19)29(35)31-21(3)22-5-4-6-23(15-22)28-10-9-26(37-28)18-34-17-20(2)32-33-34/h4-10,15-17,21,24,30H,11-14,18H2,1-3H3,(H,31,35)/t21-/m1/s1
• InChIKey: YFEFLPWKIQWLAM-OAQYLSRUSA-N
• XLogP: 5.29
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide?

The IUPAC name of 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide (CID 171586295) is 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide.

What is the SMILES notation for 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide?

The canonical SMILES for 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide is Cc1cn(Cc2ccc(-c3cccc([C@@H](C)NC(=O)c4cc(OC5CCNCC5)ccc4C)c3)s2)nn1.

What is the InChIKey of 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide?

The InChIKey is YFEFLPWKIQWLAM-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33N5O2S/c1-19-7-8-25(36-24-11-13-30-14-12-24)16-27(19)29(35)31-21(3)22-5-4-6-23(15-22)28-10-9-26(37-28)18-34-17-20(2)32-33-34/h4-10,15-17,21,24,30H,11-14,18H2,1-3H3,(H,31,35)/t21-/m1/s1.

What are the key properties of 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide?

2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide has a molecular weight of 515.68 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide is sourced from PubChem (CID 171586295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).