5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C27H36N2O3S — CID 60609191

About 5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 60609191) has the molecular formula C27H36N2O3S and a molecular weight of 468.66 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 60609191
• Molecular Formula: C27H36N2O3S
• Molecular Weight: 468.66 g/mol
• Exact Mass: 468.24
• IUPAC Name: 5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: COc1ccccc1CC(=O)N1CCC(NC(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)CC1
• InChI: InChI=1S/C27H36N2O3S/c1-27(2,3)20-9-10-23-19(15-20)16-24(33-23)26(31)28-21-11-13-29(14-12-21)25(30)17-18-7-5-6-8-22(18)32-4/h5-8,16,20-21H,9-15,17H2,1-4H3,(H,28,31)
• InChIKey: MYYUDIHOELMQKQ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.66
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 60609191) is 5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COc1ccccc1CC(=O)N1CCC(NC(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)CC1.

What is the InChIKey of 5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is MYYUDIHOELMQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3S/c1-27(2,3)20-9-10-23-19(15-20)16-24(33-23)26(31)28-21-11-13-29(14-12-21)25(30)17-18-7-5-6-8-22(18)32-4/h5-8,16,20-21H,9-15,17H2,1-4H3,(H,28,31).

What are the key properties of 5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 468.66 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60609191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).