(3R)-N-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]-3-hydroxypyrrolidine-1-carboxamide

C28H28N4O3S — CID 163943550

About (3R)-N-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]-3-hydroxypyrrolidine-1-carboxamide

(3R)-N-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 163943550) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is (3R)-N-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]-3-hydroxypyrrolidine-1-carboxamide
• PubChem CID: 163943550
• Molecular Formula: C28H28N4O3S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.19
• IUPAC Name: (3R)-N-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]-3-hydroxypyrrolidine-1-carboxamide
• SMILES: CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4C=NC(=O)N3CC[C@@H](O)C3)s2)cc1C#N
• InChI: InChI=1S/C28H28N4O3S/c1-17(2)35-25-9-7-18(12-20(25)13-29)27-30-15-26(36-27)24-5-3-4-22-19(6-8-23(22)24)14-31-28(34)32-11-10-21(33)16-32/h3-5,7,9,12,14-15,17,19,21,33H,6,8,10-11,16H2,1-2H3/t19?,21-/m1/s1
• InChIKey: RTDGRFQGDWXIFT-VGAJERRHSA-N
• XLogP: 5.42
• TPSA: 98.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]-3-hydroxypyrrolidine-1-carboxamide?

The IUPAC name of (3R)-N-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]-3-hydroxypyrrolidine-1-carboxamide (CID 163943550) is (3R)-N-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]-3-hydroxypyrrolidine-1-carboxamide.

What is the SMILES notation for (3R)-N-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]-3-hydroxypyrrolidine-1-carboxamide?

The canonical SMILES for (3R)-N-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]-3-hydroxypyrrolidine-1-carboxamide is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4C=NC(=O)N3CC[C@@H](O)C3)s2)cc1C#N.

What is the InChIKey of (3R)-N-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]-3-hydroxypyrrolidine-1-carboxamide?

The InChIKey is RTDGRFQGDWXIFT-VGAJERRHSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-17(2)35-25-9-7-18(12-20(25)13-29)27-30-15-26(36-27)24-5-3-4-22-19(6-8-23(22)24)14-31-28(34)32-11-10-21(33)16-32/h3-5,7,9,12,14-15,17,19,21,33H,6,8,10-11,16H2,1-2H3/t19?,21-/m1/s1.

What are the key properties of (3R)-N-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]-3-hydroxypyrrolidine-1-carboxamide?

(3R)-N-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 163943550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).