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

C26H30N4OS — CID 18833775

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

N-[3-[(4-phenylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 18833775) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[3-[(4-phenylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(4-phenylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• PubChem CID: 18833775
• Molecular Formula: C26H30N4OS
• Molecular Weight: 446.62 g/mol
• Exact Mass: 446.21
• IUPAC Name: N-[3-[(4-phenylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• SMILES: CC(=O)Nc1sc2c(c1C(c1cccnc1)N1CCN(c3ccccc3)CC1)CCCC2
• InChI: InChI=1S/C26H30N4OS/c1-19(31)28-26-24(22-11-5-6-12-23(22)32-26)25(20-8-7-13-27-18-20)30-16-14-29(15-17-30)21-9-3-2-4-10-21/h2-4,7-10,13,18,25H,5-6,11-12,14-17H2,1H3,(H,28,31)
• InChIKey: MTPWGJZFSGWCMM-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(4-phenylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 18833775) is N-[3-[(4-phenylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

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

The canonical SMILES for N-[3-[(4-phenylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is CC(=O)Nc1sc2c(c1C(c1cccnc1)N1CCN(c3ccccc3)CC1)CCCC2.

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

The InChIKey is MTPWGJZFSGWCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-19(31)28-26-24(22-11-5-6-12-23(22)32-26)25(20-8-7-13-27-18-20)30-16-14-29(15-17-30)21-9-3-2-4-10-21/h2-4,7-10,13,18,25H,5-6,11-12,14-17H2,1H3,(H,28,31).

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

N-[3-[(4-phenylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 446.62 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-phenylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 18833775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).