N-[2-(4-acetamidopiperidin-1-yl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

C30H39N7O2S — CID 178082213

About N-[2-(4-acetamidopiperidin-1-yl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

N-[2-(4-acetamidopiperidin-1-yl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 178082213) has the molecular formula C30H39N7O2S and a molecular weight of 561.76 g/mol. Its IUPAC name is N-[2-(4-acetamidopiperidin-1-yl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-acetamidopiperidin-1-yl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 178082213
• Molecular Formula: C30H39N7O2S
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.29
• IUPAC Name: N-[2-(4-acetamidopiperidin-1-yl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
• SMILES: CC(=O)NC1CCN(c2ccc(NC3CCN(C(C)C)CC3)cc2NC(=O)c2csc(-c3ccncc3)n2)CC1
• InChI: InChI=1S/C30H39N7O2S/c1-20(2)36-14-8-24(9-15-36)33-25-4-5-28(37-16-10-23(11-17-37)32-21(3)38)26(18-25)34-29(39)27-19-40-30(35-27)22-6-12-31-13-7-22/h4-7,12-13,18-20,23-24,33H,8-11,14-17H2,1-3H3,(H,32,38)(H,34,39)
• InChIKey: WAEPWYHDPPQNCN-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetamidopiperidin-1-yl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-(4-acetamidopiperidin-1-yl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (CID 178082213) is N-[2-(4-acetamidopiperidin-1-yl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-(4-acetamidopiperidin-1-yl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-(4-acetamidopiperidin-1-yl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is CC(=O)NC1CCN(c2ccc(NC3CCN(C(C)C)CC3)cc2NC(=O)c2csc(-c3ccncc3)n2)CC1.

What is the InChIKey of N-[2-(4-acetamidopiperidin-1-yl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?

The InChIKey is WAEPWYHDPPQNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O2S/c1-20(2)36-14-8-24(9-15-36)33-25-4-5-28(37-16-10-23(11-17-37)32-21(3)38)26(18-25)34-29(39)27-19-40-30(35-27)22-6-12-31-13-7-22/h4-7,12-13,18-20,23-24,33H,8-11,14-17H2,1-3H3,(H,32,38)(H,34,39).

What are the key properties of N-[2-(4-acetamidopiperidin-1-yl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?

N-[2-(4-acetamidopiperidin-1-yl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 561.76 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-acetamidopiperidin-1-yl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 178082213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).