4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide

C28H28N6O2S — CID 167101336

About 4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide

4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide (PubChem CID 167101336) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide
• PubChem CID: 167101336
• Molecular Formula: C28H28N6O2S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.20
• IUPAC Name: 4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide
• SMILES: C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CCCC5)c4)cc3C#N)CC2CO)cs1
• InChI: InChI=1S/C28H28N6O2S/c1-2-27-30-26(19-37-27)31-28(36)34-13-12-33(17-24(34)18-35)25-9-8-21(14-22(25)16-29)20-6-5-7-23(15-20)32-10-3-4-11-32/h1,5-9,14-15,19,24,35H,3-4,10-13,17-18H2,(H,31,36)
• InChIKey: SCEHEMFFFUUVBU-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 95.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide?

The IUPAC name of 4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide (CID 167101336) is 4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CCCC5)c4)cc3C#N)CC2CO)cs1.

What is the InChIKey of 4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide?

The InChIKey is SCEHEMFFFUUVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-2-27-30-26(19-37-27)31-28(36)34-13-12-33(17-24(34)18-35)25-9-8-21(14-22(25)16-29)20-6-5-7-23(15-20)32-10-3-4-11-32/h1,5-9,14-15,19,24,35H,3-4,10-13,17-18H2,(H,31,36).

What are the key properties of 4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide?

4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide has a molecular weight of 512.64 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide is sourced from PubChem (CID 167101336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).