N-[4-[(2R)-1-[4-(oxolan-3-yloxy)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C28H29N5O3S — CID 162743560

About N-[4-[(2R)-1-[4-(oxolan-3-yloxy)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(2R)-1-[4-(oxolan-3-yloxy)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 162743560) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[4-[(2R)-1-[4-(oxolan-3-yloxy)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-1-[4-(oxolan-3-yloxy)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• PubChem CID: 162743560
• Molecular Formula: C28H29N5O3S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.20
• IUPAC Name: N-[4-[(2R)-1-[4-(oxolan-3-yloxy)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• SMILES: O=C(Nc1nc([C@H]2CCCN2c2ccc(OC3CCOC3)cc2)cs1)c1cccn1Cc1ccncc1
• InChI: InChI=1S/C28H29N5O3S/c34-27(26-4-1-14-32(26)17-20-9-12-29-13-10-20)31-28-30-24(19-37-28)25-3-2-15-33(25)21-5-7-22(8-6-21)36-23-11-16-35-18-23/h1,4-10,12-14,19,23,25H,2-3,11,15-18H2,(H,30,31,34)/t23?,25-/m1/s1
• InChIKey: BBWZPIIWIWUFSR-XSWBTSGESA-N
• XLogP: 5.15
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-1-[4-(oxolan-3-yloxy)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The IUPAC name of N-[4-[(2R)-1-[4-(oxolan-3-yloxy)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 162743560) is N-[4-[(2R)-1-[4-(oxolan-3-yloxy)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[(2R)-1-[4-(oxolan-3-yloxy)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[(2R)-1-[4-(oxolan-3-yloxy)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is O=C(Nc1nc([C@H]2CCCN2c2ccc(OC3CCOC3)cc2)cs1)c1cccn1Cc1ccncc1.

What is the InChIKey of N-[4-[(2R)-1-[4-(oxolan-3-yloxy)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The InChIKey is BBWZPIIWIWUFSR-XSWBTSGESA-N. The full InChI is InChI=1S/C28H29N5O3S/c34-27(26-4-1-14-32(26)17-20-9-12-29-13-10-20)31-28-30-24(19-37-28)25-3-2-15-33(25)21-5-7-22(8-6-21)36-23-11-16-35-18-23/h1,4-10,12-14,19,23,25H,2-3,11,15-18H2,(H,30,31,34)/t23?,25-/m1/s1.

What are the key properties of N-[4-[(2R)-1-[4-(oxolan-3-yloxy)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

N-[4-[(2R)-1-[4-(oxolan-3-yloxy)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-1-[4-(oxolan-3-yloxy)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 162743560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).