2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide

C27H33N3OS — CID 42246985

About 2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide

2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide (PubChem CID 42246985) has the molecular formula C27H33N3OS and a molecular weight of 447.65 g/mol. Its IUPAC name is 2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide
• PubChem CID: 42246985
• Molecular Formula: C27H33N3OS
• Molecular Weight: 447.65 g/mol
• Exact Mass: 447.23
• IUPAC Name: 2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(N3CCC(N[C@@H](C)Cc4ccsc4)CC3)cc2)c(C)c1
• InChI: InChI=1S/C27H33N3OS/c1-19-4-9-26(20(2)16-19)27(31)29-23-5-7-25(8-6-23)30-13-10-24(11-14-30)28-21(3)17-22-12-15-32-18-22/h4-9,12,15-16,18,21,24,28H,10-11,13-14,17H2,1-3H3,(H,29,31)/t21-/m0/s1
• InChIKey: PLNYJDYFKZJGSN-NRFANRHFSA-N
• XLogP: 5.81
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.65
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide?

The IUPAC name of 2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide (CID 42246985) is 2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide.

What is the SMILES notation for 2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide?

The canonical SMILES for 2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(N3CCC(N[C@@H](C)Cc4ccsc4)CC3)cc2)c(C)c1.

What is the InChIKey of 2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide?

The InChIKey is PLNYJDYFKZJGSN-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33N3OS/c1-19-4-9-26(20(2)16-19)27(31)29-23-5-7-25(8-6-23)30-13-10-24(11-14-30)28-21(3)17-22-12-15-32-18-22/h4-9,12,15-16,18,21,24,28H,10-11,13-14,17H2,1-3H3,(H,29,31)/t21-/m0/s1.

What are the key properties of 2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide?

2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide has a molecular weight of 447.65 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 42246985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).