2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide

C28H35N3O4S — CID 28821534

About 2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide

2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide (PubChem CID 28821534) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide
• PubChem CID: 28821534
• Molecular Formula: C28H35N3O4S
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.23
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide
• SMILES: COc1ccc(CC(=O)N[C@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3OC)CC2)cc1OC
• InChI: InChI=1S/C28H35N3O4S/c1-20(29-27(32)19-21-11-12-24(34-3)25(18-21)35-4)28(26-10-7-17-36-26)31-15-13-30(14-16-31)22-8-5-6-9-23(22)33-2/h5-12,17-18,20,28H,13-16,19H2,1-4H3,(H,29,32)/t20-,28+/m1/s1
• InChIKey: SWBRZTIIMNCKTG-NGOKVRLYSA-N
• XLogP: 4.38
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide (CID 28821534) is 2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide is COc1ccc(CC(=O)N[C@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3OC)CC2)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide?

The InChIKey is SWBRZTIIMNCKTG-NGOKVRLYSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-20(29-27(32)19-21-11-12-24(34-3)25(18-21)35-4)28(26-10-7-17-36-26)31-15-13-30(14-16-31)22-8-5-6-9-23(22)33-2/h5-12,17-18,20,28H,13-16,19H2,1-4H3,(H,29,32)/t20-,28+/m1/s1.

What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide?

2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide has a molecular weight of 509.67 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide is sourced from PubChem (CID 28821534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).