N-(4-benzyl-1,3-thiazol-2-yl)-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]pyrrole-2-carboxamide

C26H27N5OS — CID 164769717

About N-(4-benzyl-1,3-thiazol-2-yl)-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]pyrrole-2-carboxamide

N-(4-benzyl-1,3-thiazol-2-yl)-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]pyrrole-2-carboxamide (PubChem CID 164769717) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is N-(4-benzyl-1,3-thiazol-2-yl)-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-benzyl-1,3-thiazol-2-yl)-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]pyrrole-2-carboxamide
• PubChem CID: 164769717
• Molecular Formula: C26H27N5OS
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.19
• IUPAC Name: N-(4-benzyl-1,3-thiazol-2-yl)-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]pyrrole-2-carboxamide
• SMILES: O=C(Nc1nc(Cc2ccccc2)cs1)c1cccn1Cc1ccncc1N1CCCCC1
• InChI: InChI=1S/C26H27N5OS/c32-25(29-26-28-22(19-33-26)16-20-8-3-1-4-9-20)23-10-7-15-31(23)18-21-11-12-27-17-24(21)30-13-5-2-6-14-30/h1,3-4,7-12,15,17,19H,2,5-6,13-14,16,18H2,(H,28,29,32)
• InChIKey: PFHXIGBNYWKDDT-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-benzyl-1,3-thiazol-2-yl)-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]pyrrole-2-carboxamide?

The IUPAC name of N-(4-benzyl-1,3-thiazol-2-yl)-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]pyrrole-2-carboxamide (CID 164769717) is N-(4-benzyl-1,3-thiazol-2-yl)-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]pyrrole-2-carboxamide.

What is the SMILES notation for N-(4-benzyl-1,3-thiazol-2-yl)-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]pyrrole-2-carboxamide?

The canonical SMILES for N-(4-benzyl-1,3-thiazol-2-yl)-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]pyrrole-2-carboxamide is O=C(Nc1nc(Cc2ccccc2)cs1)c1cccn1Cc1ccncc1N1CCCCC1.

What is the InChIKey of N-(4-benzyl-1,3-thiazol-2-yl)-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]pyrrole-2-carboxamide?

The InChIKey is PFHXIGBNYWKDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c32-25(29-26-28-22(19-33-26)16-20-8-3-1-4-9-20)23-10-7-15-31(23)18-21-11-12-27-17-24(21)30-13-5-2-6-14-30/h1,3-4,7-12,15,17,19H,2,5-6,13-14,16,18H2,(H,28,29,32).

What are the key properties of N-(4-benzyl-1,3-thiazol-2-yl)-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]pyrrole-2-carboxamide?

N-(4-benzyl-1,3-thiazol-2-yl)-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]pyrrole-2-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-benzyl-1,3-thiazol-2-yl)-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 164769717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).