N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide

C17H26N4OS+2 — CID 8720792

About N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8720792) has the molecular formula C17H26N4OS+2 and a molecular weight of 334.49 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
• PubChem CID: 8720792
• Molecular Formula: C17H26N4OS+2
• Molecular Weight: 334.49 g/mol
• Exact Mass: 334.18
• IUPAC Name: N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
• SMILES: C[C@](C#N)(NC(=O)C[NH+]1CC[NH+](Cc2cccs2)CC1)C1CC1
• InChI: InChI=1S/C17H24N4OS/c1-17(13-18,14-4-5-14)19-16(22)12-21-8-6-20(7-9-21)11-15-3-2-10-23-15/h2-3,10,14H,4-9,11-12H2,1H3,(H,19,22)/p+2/t17-/m1/s1
• InChIKey: XBENECPKAZUVII-QGZVFWFLSA-P
• XLogP: -1.16
• TPSA: 61.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.49
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide (CID 8720792) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide is C[C@](C#N)(NC(=O)C[NH+]1CC[NH+](Cc2cccs2)CC1)C1CC1.

What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?

The InChIKey is XBENECPKAZUVII-QGZVFWFLSA-P. The full InChI is InChI=1S/C17H24N4OS/c1-17(13-18,14-4-5-14)19-16(22)12-21-8-6-20(7-9-21)11-15-3-2-10-23-15/h2-3,10,14H,4-9,11-12H2,1H3,(H,19,22)/p+2/t17-/m1/s1.

What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 334.49 g/mol, XLogP of -1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8720792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).