N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyrrole-2-carboxamide

C26H27N5OS — CID 169049144

About N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyrrole-2-carboxamide

N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyrrole-2-carboxamide (PubChem CID 169049144) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyrrole-2-carboxamide
• PubChem CID: 169049144
• Molecular Formula: C26H27N5OS
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.19
• IUPAC Name: N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyrrole-2-carboxamide
• SMILES: O=C(Nc1nc([C@H]2CCCN2c2ccccc2)cs1)c1cccn1CCCc1cccnc1
• InChI: InChI=1S/C26H27N5OS/c32-25(24-13-6-16-30(24)15-5-9-20-8-4-14-27-18-20)29-26-28-22(19-33-26)23-12-7-17-31(23)21-10-2-1-3-11-21/h1-4,6,8,10-11,13-14,16,18-19,23H,5,7,9,12,15,17H2,(H,28,29,32)/t23-/m1/s1
• InChIKey: WLNQXDVMKBEZHR-HSZRJFAPSA-N
• XLogP: 5.57
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyrrole-2-carboxamide?

The IUPAC name of N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyrrole-2-carboxamide (CID 169049144) is N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyrrole-2-carboxamide is O=C(Nc1nc([C@H]2CCCN2c2ccccc2)cs1)c1cccn1CCCc1cccnc1.

What is the InChIKey of N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyrrole-2-carboxamide?

The InChIKey is WLNQXDVMKBEZHR-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27N5OS/c32-25(24-13-6-16-30(24)15-5-9-20-8-4-14-27-18-20)29-26-28-22(19-33-26)23-12-7-17-31(23)21-10-2-1-3-11-21/h1-4,6,8,10-11,13-14,16,18-19,23H,5,7,9,12,15,17H2,(H,28,29,32)/t23-/m1/s1.

What are the key properties of N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyrrole-2-carboxamide?

N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyrrole-2-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyrrole-2-carboxamide is sourced from PubChem (CID 169049144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).