N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide

C25H26FN3O3S — CID 27397079

About N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 27397079) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 27397079
• Molecular Formula: C25H26FN3O3S
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.17
• IUPAC Name: N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: C[C@H](NC(=O)c1ccc2c(c1)OCO2)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C25H26FN3O3S/c1-17(27-25(30)18-4-9-21-22(15-18)32-16-31-21)24(23-3-2-14-33-23)29-12-10-28(11-13-29)20-7-5-19(26)6-8-20/h2-9,14-15,17,24H,10-13,16H2,1H3,(H,27,30)/t17-,24+/m0/s1
• InChIKey: DAKZOQRZAHWKLX-BXKMTCNYSA-N
• XLogP: 4.30
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 27397079) is N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)OCO2)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is DAKZOQRZAHWKLX-BXKMTCNYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-17(27-25(30)18-4-9-21-22(15-18)32-16-31-21)24(23-3-2-14-33-23)29-12-10-28(11-13-29)20-7-5-19(26)6-8-20/h2-9,14-15,17,24H,10-13,16H2,1H3,(H,27,30)/t17-,24+/m0/s1.

What are the key properties of N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide?

N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 27397079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).