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

C29H37N5O2S — CID 177091959

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

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]cyclohexyl]-2-oxoacetamide (PubChem CID 177091959) 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,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]cyclohexyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]cyclohexyl]-2-oxoacetamide
• PubChem CID: 177091959
• Molecular Formula: C29H37N5O2S
• Molecular Weight: 519.72 g/mol
• Exact Mass: 519.27
• IUPAC Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]cyclohexyl]-2-oxoacetamide
• SMILES: CCc1cc(NC(=O)C(=O)C2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1N
• InChI: InChI=1S/C29H37N5O2S/c1-4-18-14-21(16-31-27(18)30)32-28(36)26(35)23-13-17(2)5-7-22(23)20-6-8-25-24(15-20)33-29(37-25)19-9-11-34(3)12-10-19/h6,8,14-17,19,22-23H,4-5,7,9-13H2,1-3H3,(H2,30,31)(H,32,36)/t17-,22+,23?/m0/s1
• InChIKey: ADGLLILKLVSQEK-IRXMKASPSA-N
• XLogP: 5.37
• TPSA: 101.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.72
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]cyclohexyl]-2-oxoacetamide?

The IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]cyclohexyl]-2-oxoacetamide (CID 177091959) is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]cyclohexyl]-2-oxoacetamide.

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

The canonical SMILES for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]cyclohexyl]-2-oxoacetamide is CCc1cc(NC(=O)C(=O)C2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1N.

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

The InChIKey is ADGLLILKLVSQEK-IRXMKASPSA-N. The full InChI is InChI=1S/C29H37N5O2S/c1-4-18-14-21(16-31-27(18)30)32-28(36)26(35)23-13-17(2)5-7-22(23)20-6-8-25-24(15-20)33-29(37-25)19-9-11-34(3)12-10-19/h6,8,14-17,19,22-23H,4-5,7,9-13H2,1-3H3,(H2,30,31)(H,32,36)/t17-,22+,23?/m0/s1.

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

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]cyclohexyl]-2-oxoacetamide has a molecular weight of 519.72 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]cyclohexyl]-2-oxoacetamide is sourced from PubChem (CID 177091959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).