N,N-diethyl-4-[(R)-(4-prop-2-enylpiperazin-1-yl)-[3-(thiophen-2-ylmethylamino)phenyl]methyl]benzamide

C30H38N4OS — CID 10097584

About N,N-diethyl-4-[(R)-(4-prop-2-enylpiperazin-1-yl)-[3-(thiophen-2-ylmethylamino)phenyl]methyl]benzamide

N,N-diethyl-4-[(R)-(4-prop-2-enylpiperazin-1-yl)-[3-(thiophen-2-ylmethylamino)phenyl]methyl]benzamide (PubChem CID 10097584) has the molecular formula C30H38N4OS and a molecular weight of 502.73 g/mol. Its IUPAC name is N,N-diethyl-4-[(R)-(4-prop-2-enylpiperazin-1-yl)-[3-(thiophen-2-ylmethylamino)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[(R)-(4-prop-2-enylpiperazin-1-yl)-[3-(thiophen-2-ylmethylamino)phenyl]methyl]benzamide
• PubChem CID: 10097584
• Molecular Formula: C30H38N4OS
• Molecular Weight: 502.73 g/mol
• Exact Mass: 502.28
• IUPAC Name: N,N-diethyl-4-[(R)-(4-prop-2-enylpiperazin-1-yl)-[3-(thiophen-2-ylmethylamino)phenyl]methyl]benzamide
• SMILES: C=CCN1CCN([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(NCc3cccs3)c2)CC1
• InChI: InChI=1S/C30H38N4OS/c1-4-16-32-17-19-34(20-18-32)29(24-12-14-25(15-13-24)30(35)33(5-2)6-3)26-9-7-10-27(22-26)31-23-28-11-8-21-36-28/h4,7-15,21-22,29,31H,1,5-6,16-20,23H2,2-3H3/t29-/m1/s1
• InChIKey: AQJJNADLVMPTFV-GDLZYMKVSA-N
• XLogP: 5.74
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.73
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(R)-(4-prop-2-enylpiperazin-1-yl)-[3-(thiophen-2-ylmethylamino)phenyl]methyl]benzamide?

The IUPAC name of N,N-diethyl-4-[(R)-(4-prop-2-enylpiperazin-1-yl)-[3-(thiophen-2-ylmethylamino)phenyl]methyl]benzamide (CID 10097584) is N,N-diethyl-4-[(R)-(4-prop-2-enylpiperazin-1-yl)-[3-(thiophen-2-ylmethylamino)phenyl]methyl]benzamide.

What is the SMILES notation for N,N-diethyl-4-[(R)-(4-prop-2-enylpiperazin-1-yl)-[3-(thiophen-2-ylmethylamino)phenyl]methyl]benzamide?

The canonical SMILES for N,N-diethyl-4-[(R)-(4-prop-2-enylpiperazin-1-yl)-[3-(thiophen-2-ylmethylamino)phenyl]methyl]benzamide is C=CCN1CCN([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(NCc3cccs3)c2)CC1.

What is the InChIKey of N,N-diethyl-4-[(R)-(4-prop-2-enylpiperazin-1-yl)-[3-(thiophen-2-ylmethylamino)phenyl]methyl]benzamide?

The InChIKey is AQJJNADLVMPTFV-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H38N4OS/c1-4-16-32-17-19-34(20-18-32)29(24-12-14-25(15-13-24)30(35)33(5-2)6-3)26-9-7-10-27(22-26)31-23-28-11-8-21-36-28/h4,7-15,21-22,29,31H,1,5-6,16-20,23H2,2-3H3/t29-/m1/s1.

What are the key properties of N,N-diethyl-4-[(R)-(4-prop-2-enylpiperazin-1-yl)-[3-(thiophen-2-ylmethylamino)phenyl]methyl]benzamide?

N,N-diethyl-4-[(R)-(4-prop-2-enylpiperazin-1-yl)-[3-(thiophen-2-ylmethylamino)phenyl]methyl]benzamide has a molecular weight of 502.73 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[(R)-(4-prop-2-enylpiperazin-1-yl)-[3-(thiophen-2-ylmethylamino)phenyl]methyl]benzamide is sourced from PubChem (CID 10097584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).