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

C26H29FN4OS — CID 1403944

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

N-[3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 1403944) has the molecular formula C26H29FN4OS and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• PubChem CID: 1403944
• Molecular Formula: C26H29FN4OS
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.20
• IUPAC Name: N-[3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• SMILES: CC(=O)Nc1sc2c(c1[C@@H](c1ccccn1)N1CCN(c3ccccc3F)CC1)CCCC2
• InChI: InChI=1S/C26H29FN4OS/c1-18(32)29-26-24(19-8-2-5-12-23(19)33-26)25(21-10-6-7-13-28-21)31-16-14-30(15-17-31)22-11-4-3-9-20(22)27/h3-4,6-7,9-11,13,25H,2,5,8,12,14-17H2,1H3,(H,29,32)/t25-/m1/s1
• InChIKey: KXCWDLMKIFINBA-RUZDIDTESA-N
• XLogP: 5.03
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 1403944) is N-[3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

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

The canonical SMILES for N-[3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is CC(=O)Nc1sc2c(c1[C@@H](c1ccccn1)N1CCN(c3ccccc3F)CC1)CCCC2.

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

The InChIKey is KXCWDLMKIFINBA-RUZDIDTESA-N. The full InChI is InChI=1S/C26H29FN4OS/c1-18(32)29-26-24(19-8-2-5-12-23(19)33-26)25(21-10-6-7-13-28-21)31-16-14-30(15-17-31)22-11-4-3-9-20(22)27/h3-4,6-7,9-11,13,25H,2,5,8,12,14-17H2,1H3,(H,29,32)/t25-/m1/s1.

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

N-[3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 464.61 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 1403944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).