N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide

C21H32N3OS+ — CID 2227274

About N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide (PubChem CID 2227274) has the molecular formula C21H32N3OS+ and a molecular weight of 374.57 g/mol. Its IUPAC name is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
• PubChem CID: 2227274
• Molecular Formula: C21H32N3OS+
• Molecular Weight: 374.57 g/mol
• Exact Mass: 374.23
• IUPAC Name: N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
• SMILES: CC1CC[NH+](CC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)CC1
• InChI: InChI=1S/C21H31N3OS/c1-14-7-9-24(10-8-14)13-19(25)23-20-17(12-22)16-6-5-15(21(2,3)4)11-18(16)26-20/h14-15H,5-11,13H2,1-4H3,(H,23,25)/p+1/t15-/m0/s1
• InChIKey: XEUMHDUORJOPSO-HNNXBMFYSA-O
• XLogP: 3.02
• TPSA: 57.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.57
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?

The IUPAC name of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide (CID 2227274) is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide.

What is the SMILES notation for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?

The canonical SMILES for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide is CC1CC[NH+](CC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)CC1.

What is the InChIKey of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?

The InChIKey is XEUMHDUORJOPSO-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H31N3OS/c1-14-7-9-24(10-8-14)13-19(25)23-20-17(12-22)16-6-5-15(21(2,3)4)11-18(16)26-20/h14-15H,5-11,13H2,1-4H3,(H,23,25)/p+1/t15-/m0/s1.

What are the key properties of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide has a molecular weight of 374.57 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide is sourced from PubChem (CID 2227274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).