N-(5-methyl-2-pyridinyl)-1-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide

C22H27N3O2S — CID 51959947

About N-(5-methyl-2-pyridinyl)-1-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide

N-(5-methyl-2-pyridinyl)-1-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide (PubChem CID 51959947) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-(5-methyl-2-pyridinyl)-1-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(5-methyl-2-pyridinyl)-1-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide
• PubChem CID: 51959947
• Molecular Formula: C22H27N3O2S
• Molecular Weight: 397.54 g/mol
• Exact Mass: 397.18
• IUPAC Name: N-(5-methyl-2-pyridinyl)-1-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)C2CCN(C(=O)c3cc4c(s3)CC[C@H](C)C4)CC2)nc1
• InChI: InChI=1S/C22H27N3O2S/c1-14-3-5-18-17(11-14)12-19(28-18)22(27)25-9-7-16(8-10-25)21(26)24-20-6-4-15(2)13-23-20/h4,6,12-14,16H,3,5,7-11H2,1-2H3,(H,23,24,26)/t14-/m0/s1
• InChIKey: PENLQZQENVIZJJ-AWEZNQCLSA-N
• XLogP: 4.07
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.54
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2-pyridinyl)-1-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide?

The IUPAC name of N-(5-methyl-2-pyridinyl)-1-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide (CID 51959947) is N-(5-methyl-2-pyridinyl)-1-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide.

What is the SMILES notation for N-(5-methyl-2-pyridinyl)-1-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide?

The canonical SMILES for N-(5-methyl-2-pyridinyl)-1-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(C(=O)c3cc4c(s3)CC[C@H](C)C4)CC2)nc1.

What is the InChIKey of N-(5-methyl-2-pyridinyl)-1-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide?

The InChIKey is PENLQZQENVIZJJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-14-3-5-18-17(11-14)12-19(28-18)22(27)25-9-7-16(8-10-25)21(26)24-20-6-4-15(2)13-23-20/h4,6,12-14,16H,3,5,7-11H2,1-2H3,(H,23,24,26)/t14-/m0/s1.

What are the key properties of N-(5-methyl-2-pyridinyl)-1-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide?

N-(5-methyl-2-pyridinyl)-1-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide has a molecular weight of 397.54 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methyl-2-pyridinyl)-1-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 51959947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).