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

C25H25N5O2S — CID 167101873

IUPACN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(3-hydroxyazetidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CC(O)C5)c4)cc3)CC2)cs1
InChIInChI=1S/C25H25N5O2S/c1-2-24-26-23(17-33-24)27-25(32)29-12-10-28(11-13-29)20-8-6-18(7-9-20)19-4-3-5-21(14-19)30-15-22(31)16-30/h1,3-9,14,17,22,31H,10-13,15-16H2,(H,27,32)
InChIKeyWJFJFNYOPMEZOZ-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.33
Rot. Bonds4

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

N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(3-hydroxyazetidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide (PubChem CID 167101873) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(3-hydroxyazetidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(3-hydroxyazetidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide
PubChem CID167101873
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(3-hydroxyazetidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CC(O)C5)c4)cc3)CC2)cs1
InChIInChI=1S/C25H25N5O2S/c1-2-24-26-23(17-33-24)27-25(32)29-12-10-28(11-13-29)20-8-6-18(7-9-20)19-4-3-5-21(14-19)30-15-22(31)16-30/h1,3-9,14,17,22,31H,10-13,15-16H2,(H,27,32)
InChIKeyWJFJFNYOPMEZOZ-UHFFFAOYSA-N
XLogP3.33
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(3-hydroxyazetidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(3-hydroxyazetidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide (CID 167101873) is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(3-hydroxyazetidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(3-hydroxyazetidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(3-hydroxyazetidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CC(O)C5)c4)cc3)CC2)cs1.
What is the InChIKey of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(3-hydroxyazetidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide?
The InChIKey is WJFJFNYOPMEZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-2-24-26-23(17-33-24)27-25(32)29-12-10-28(11-13-29)20-8-6-18(7-9-20)19-4-3-5-21(14-19)30-15-22(31)16-30/h1,3-9,14,17,22,31H,10-13,15-16H2,(H,27,32).
What are the key properties of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(3-hydroxyazetidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide?
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(3-hydroxyazetidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide has a molecular weight of 459.58 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(3-hydroxyazetidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 167101873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).