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

C23H19N5OS — CID 171401055

IUPACN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(2-isocyanophenyl)phenyl]piperazine-1-carboxamide
SMILES[C-]#[N+]c1ccccc1-c1ccc(N2CCN(C(=O)Nc3csc(C#C)n3)CC2)cc1
InChIInChI=1S/C23H19N5OS/c1-3-22-25-21(16-30-22)26-23(29)28-14-12-27(13-15-28)18-10-8-17(9-11-18)19-6-4-5-7-20(19)24-2/h1,4-11,16H,12-15H2,(H,26,29)
InChIKeyHHMOFKDIGBJCJZ-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.70
Rot. Bonds3

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

N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(2-isocyanophenyl)phenyl]piperazine-1-carboxamide (PubChem CID 171401055) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(2-isocyanophenyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(2-isocyanophenyl)phenyl]piperazine-1-carboxamide
PubChem CID171401055
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(2-isocyanophenyl)phenyl]piperazine-1-carboxamide
SMILES[C-]#[N+]c1ccccc1-c1ccc(N2CCN(C(=O)Nc3csc(C#C)n3)CC2)cc1
InChIInChI=1S/C23H19N5OS/c1-3-22-25-21(16-30-22)26-23(29)28-14-12-27(13-15-28)18-10-8-17(9-11-18)19-6-4-5-7-20(19)24-2/h1,4-11,16H,12-15H2,(H,26,29)
InChIKeyHHMOFKDIGBJCJZ-UHFFFAOYSA-N
XLogP4.70
TPSA52.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(2-isocyanophenyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(2-isocyanophenyl)phenyl]piperazine-1-carboxamide (CID 171401055) is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(2-isocyanophenyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(2-isocyanophenyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(2-isocyanophenyl)phenyl]piperazine-1-carboxamide is [C-]#[N+]c1ccccc1-c1ccc(N2CCN(C(=O)Nc3csc(C#C)n3)CC2)cc1.
What is the InChIKey of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(2-isocyanophenyl)phenyl]piperazine-1-carboxamide?
The InChIKey is HHMOFKDIGBJCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c1-3-22-25-21(16-30-22)26-23(29)28-14-12-27(13-15-28)18-10-8-17(9-11-18)19-6-4-5-7-20(19)24-2/h1,4-11,16H,12-15H2,(H,26,29).
What are the key properties of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(2-isocyanophenyl)phenyl]piperazine-1-carboxamide?
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(2-isocyanophenyl)phenyl]piperazine-1-carboxamide has a molecular weight of 413.51 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(2-isocyanophenyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 171401055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).