N-[3-[(4-methylpiperazine-1,4-diium-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C21H30N4OS+2 — CID 4102618

About N-[3-[(4-methylpiperazine-1,4-diium-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

N-[3-[(4-methylpiperazine-1,4-diium-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 4102618) has the molecular formula C21H30N4OS+2 and a molecular weight of 386.57 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazine-1,4-diium-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(4-methylpiperazine-1,4-diium-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• PubChem CID: 4102618
• Molecular Formula: C21H30N4OS+2
• Molecular Weight: 386.57 g/mol
• Exact Mass: 386.21
• IUPAC Name: N-[3-[(4-methylpiperazine-1,4-diium-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• SMILES: CC(=O)Nc1sc2c(c1C(c1cccnc1)[NH+]1CC[NH+](C)CC1)CCCC2
• InChI: InChI=1S/C21H28N4OS/c1-15(26)23-21-19(17-7-3-4-8-18(17)27-21)20(16-6-5-9-22-14-16)25-12-10-24(2)11-13-25/h5-6,9,14,20H,3-4,7-8,10-13H2,1-2H3,(H,23,26)/p+2
• InChIKey: AWGSLCWINCQBHD-UHFFFAOYSA-P
• XLogP: 0.48
• TPSA: 50.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.57
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylpiperazine-1,4-diium-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The IUPAC name of N-[3-[(4-methylpiperazine-1,4-diium-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 4102618) is N-[3-[(4-methylpiperazine-1,4-diium-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

What is the SMILES notation for N-[3-[(4-methylpiperazine-1,4-diium-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The canonical SMILES for N-[3-[(4-methylpiperazine-1,4-diium-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is CC(=O)Nc1sc2c(c1C(c1cccnc1)[NH+]1CC[NH+](C)CC1)CCCC2.

What is the InChIKey of N-[3-[(4-methylpiperazine-1,4-diium-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The InChIKey is AWGSLCWINCQBHD-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H28N4OS/c1-15(26)23-21-19(17-7-3-4-8-18(17)27-21)20(16-6-5-9-22-14-16)25-12-10-24(2)11-13-25/h5-6,9,14,20H,3-4,7-8,10-13H2,1-2H3,(H,23,26)/p+2.

What are the key properties of N-[3-[(4-methylpiperazine-1,4-diium-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

N-[3-[(4-methylpiperazine-1,4-diium-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 386.57 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-methylpiperazine-1,4-diium-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 4102618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).