2-[[6-[1-(cyanomethyl)piperidin-3-yl]-2-pyridinyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

C28H33N7O2S — CID 132774196

About 2-[[6-[1-(cyanomethyl)piperidin-3-yl]-2-pyridinyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

2-[[6-[1-(cyanomethyl)piperidin-3-yl]-2-pyridinyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 132774196) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 g/mol. Its IUPAC name is 2-[[6-[1-(cyanomethyl)piperidin-3-yl]-2-pyridinyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-[1-(cyanomethyl)piperidin-3-yl]-2-pyridinyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 132774196
• Molecular Formula: C28H33N7O2S
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.24
• IUPAC Name: 2-[[6-[1-(cyanomethyl)piperidin-3-yl]-2-pyridinyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
• SMILES: N#CCN1CCCC(c2cccc(Nc3nc(C(=O)NCc4cccc(CN5CCOCC5)c4)cs3)n2)C1
• InChI: InChI=1S/C28H33N7O2S/c29-9-11-34-10-3-6-23(19-34)24-7-2-8-26(31-24)33-28-32-25(20-38-28)27(36)30-17-21-4-1-5-22(16-21)18-35-12-14-37-15-13-35/h1-2,4-5,7-8,16,20,23H,3,6,10-15,17-19H2,(H,30,36)(H,31,32,33)
• InChIKey: PFRMKOQJKYCJRY-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 106.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-(cyanomethyl)piperidin-3-yl]-2-pyridinyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[6-[1-(cyanomethyl)piperidin-3-yl]-2-pyridinyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 132774196) is 2-[[6-[1-(cyanomethyl)piperidin-3-yl]-2-pyridinyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[6-[1-(cyanomethyl)piperidin-3-yl]-2-pyridinyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[6-[1-(cyanomethyl)piperidin-3-yl]-2-pyridinyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is N#CCN1CCCC(c2cccc(Nc3nc(C(=O)NCc4cccc(CN5CCOCC5)c4)cs3)n2)C1.

What is the InChIKey of 2-[[6-[1-(cyanomethyl)piperidin-3-yl]-2-pyridinyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is PFRMKOQJKYCJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2S/c29-9-11-34-10-3-6-23(19-34)24-7-2-8-26(31-24)33-28-32-25(20-38-28)27(36)30-17-21-4-1-5-22(16-21)18-35-12-14-37-15-13-35/h1-2,4-5,7-8,16,20,23H,3,6,10-15,17-19H2,(H,30,36)(H,31,32,33).

What are the key properties of 2-[[6-[1-(cyanomethyl)piperidin-3-yl]-2-pyridinyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

2-[[6-[1-(cyanomethyl)piperidin-3-yl]-2-pyridinyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 531.69 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[1-(cyanomethyl)piperidin-3-yl]-2-pyridinyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 132774196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).