2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C30H39N3O3S2 — CID 18448519

About 2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 18448519) has the molecular formula C30H39N3O3S2 and a molecular weight of 553.79 g/mol. Its IUPAC name is 2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
• PubChem CID: 18448519
• Molecular Formula: C30H39N3O3S2
• Molecular Weight: 553.79 g/mol
• Exact Mass: 553.24
• IUPAC Name: 2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
• SMILES: CC(C)(C)NCc1ccc2c(c1)CCCC2NC(=O)CC1CCCCN1S(=O)(=O)c1csc2ccccc12
• InChI: InChI=1S/C30H39N3O3S2/c1-30(2,3)31-19-21-14-15-24-22(17-21)9-8-12-26(24)32-29(34)18-23-10-6-7-16-33(23)38(35,36)28-20-37-27-13-5-4-11-25(27)28/h4-5,11,13-15,17,20,23,26,31H,6-10,12,16,18-19H2,1-3H3,(H,32,34)
• InChIKey: LXBKFSGRBQGXOK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.79
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The IUPAC name of 2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 18448519) is 2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

What is the SMILES notation for 2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The canonical SMILES for 2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is CC(C)(C)NCc1ccc2c(c1)CCCC2NC(=O)CC1CCCCN1S(=O)(=O)c1csc2ccccc12.

What is the InChIKey of 2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The InChIKey is LXBKFSGRBQGXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3S2/c1-30(2,3)31-19-21-14-15-24-22(17-21)9-8-12-26(24)32-29(34)18-23-10-6-7-16-33(23)38(35,36)28-20-37-27-13-5-4-11-25(27)28/h4-5,11,13-15,17,20,23,26,31H,6-10,12,16,18-19H2,1-3H3,(H,32,34).

What are the key properties of 2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 553.79 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 18448519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).