4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide

C23H19N5OS — CID 167101786

IUPAC4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C#N)c4)cc3)CC2)cs1
InChIInChI=1S/C23H19N5OS/c1-2-22-25-21(16-30-22)26-23(29)28-12-10-27(11-13-28)20-8-6-18(7-9-20)19-5-3-4-17(14-19)15-24/h1,3-9,14,16H,10-13H2,(H,26,29)
InChIKeyDZJJUCDKGSPSDU-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.02
Rot. Bonds3

About 4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide

4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide (PubChem CID 167101786) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
PubChem CID167101786
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C#N)c4)cc3)CC2)cs1
InChIInChI=1S/C23H19N5OS/c1-2-22-25-21(16-30-22)26-23(29)28-12-10-27(11-13-28)20-8-6-18(7-9-20)19-5-3-4-17(14-19)15-24/h1,3-9,14,16H,10-13H2,(H,26,29)
InChIKeyDZJJUCDKGSPSDU-UHFFFAOYSA-N
XLogP4.02
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide (CID 167101786) is 4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C#N)c4)cc3)CC2)cs1.
What is the InChIKey of 4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
The InChIKey is DZJJUCDKGSPSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c1-2-22-25-21(16-30-22)26-23(29)28-12-10-27(11-13-28)20-8-6-18(7-9-20)19-5-3-4-17(14-19)15-24/h1,3-9,14,16H,10-13H2,(H,26,29).
What are the key properties of 4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide has a molecular weight of 413.51 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 167101786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).