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

C25H24N6O2S — CID 167101918

IUPACN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CCNC5=O)c4)cc3)CC2)cs1
InChIInChI=1S/C25H24N6O2S/c1-2-23-27-22(17-34-23)28-25(33)30-14-12-29(13-15-30)20-8-6-18(7-9-20)19-4-3-5-21(16-19)31-11-10-26-24(31)32/h1,3-9,16-17H,10-15H2,(H,26,32)(H,28,33)
InChIKeyPXQXRVDYABAERM-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.68
Rot. Bonds4

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

N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide (PubChem CID 167101918) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide
PubChem CID167101918
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CCNC5=O)c4)cc3)CC2)cs1
InChIInChI=1S/C25H24N6O2S/c1-2-23-27-22(17-34-23)28-25(33)30-14-12-29(13-15-30)20-8-6-18(7-9-20)19-4-3-5-21(16-19)31-11-10-26-24(31)32/h1,3-9,16-17H,10-15H2,(H,26,32)(H,28,33)
InChIKeyPXQXRVDYABAERM-UHFFFAOYSA-N
XLogP3.68
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
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 N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide (CID 167101918) is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CCNC5=O)c4)cc3)CC2)cs1.
What is the InChIKey of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide?
The InChIKey is PXQXRVDYABAERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-2-23-27-22(17-34-23)28-25(33)30-14-12-29(13-15-30)20-8-6-18(7-9-20)19-4-3-5-21(16-19)31-11-10-26-24(31)32/h1,3-9,16-17H,10-15H2,(H,26,32)(H,28,33).
What are the key properties of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide?
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 167101918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).