N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,6S)-2-methyl-6-[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]piperidin-1-yl]-2-oxoacetamide

C29H37N5O2S — CID 164751916

About N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,6S)-2-methyl-6-[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]piperidin-1-yl]-2-oxoacetamide

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,6S)-2-methyl-6-[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]piperidin-1-yl]-2-oxoacetamide (PubChem CID 164751916) has the molecular formula C29H37N5O2S and a molecular weight of 519.72 g/mol. Its IUPAC name is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,6S)-2-methyl-6-[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,6S)-2-methyl-6-[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]piperidin-1-yl]-2-oxoacetamide
• PubChem CID: 164751916
• Molecular Formula: C29H37N5O2S
• Molecular Weight: 519.72 g/mol
• Exact Mass: 519.27
• IUPAC Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,6S)-2-methyl-6-[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]piperidin-1-yl]-2-oxoacetamide
• SMILES: CCc1cc(NC(=O)C(=O)N2[C@@H](C)CCC[C@H]2c2ccc3sc(C4CCN(C)CC4)cc3c2)cnc1N
• InChI: InChI=1S/C29H37N5O2S/c1-4-19-15-23(17-31-27(19)30)32-28(35)29(36)34-18(2)6-5-7-24(34)21-8-9-25-22(14-21)16-26(37-25)20-10-12-33(3)13-11-20/h8-9,14-18,20,24H,4-7,10-13H2,1-3H3,(H2,30,31)(H,32,35)/t18-,24-/m0/s1
• InChIKey: BYMCALZMDZQMSV-UUOWRZLLSA-N
• XLogP: 5.33
• TPSA: 91.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.72
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,6S)-2-methyl-6-[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]piperidin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,6S)-2-methyl-6-[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]piperidin-1-yl]-2-oxoacetamide (CID 164751916) is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,6S)-2-methyl-6-[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]piperidin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,6S)-2-methyl-6-[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]piperidin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,6S)-2-methyl-6-[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]piperidin-1-yl]-2-oxoacetamide is CCc1cc(NC(=O)C(=O)N2[C@@H](C)CCC[C@H]2c2ccc3sc(C4CCN(C)CC4)cc3c2)cnc1N.

What is the InChIKey of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,6S)-2-methyl-6-[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]piperidin-1-yl]-2-oxoacetamide?

The InChIKey is BYMCALZMDZQMSV-UUOWRZLLSA-N. The full InChI is InChI=1S/C29H37N5O2S/c1-4-19-15-23(17-31-27(19)30)32-28(35)29(36)34-18(2)6-5-7-24(34)21-8-9-25-22(14-21)16-26(37-25)20-10-12-33(3)13-11-20/h8-9,14-18,20,24H,4-7,10-13H2,1-3H3,(H2,30,31)(H,32,35)/t18-,24-/m0/s1.

What are the key properties of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,6S)-2-methyl-6-[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]piperidin-1-yl]-2-oxoacetamide?

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,6S)-2-methyl-6-[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]piperidin-1-yl]-2-oxoacetamide has a molecular weight of 519.72 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,6S)-2-methyl-6-[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164751916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).