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

C25H23N5O3S — CID 167101431

IUPACN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CCOC5=O)c4)cc3)CC2)cs1
InChIInChI=1S/C25H23N5O3S/c1-2-23-26-22(17-34-23)27-24(31)29-12-10-28(11-13-29)20-8-6-18(7-9-20)19-4-3-5-21(16-19)30-14-15-33-25(30)32/h1,3-9,16-17H,10-15H2,(H,27,31)
InChIKeyAGFCCICNGKKNCO-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.10
Rot. Bonds4

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

N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]phenyl]piperazine-1-carboxamide (PubChem CID 167101431) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]phenyl]piperazine-1-carboxamide
PubChem CID167101431
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CCOC5=O)c4)cc3)CC2)cs1
InChIInChI=1S/C25H23N5O3S/c1-2-23-26-22(17-34-23)27-24(31)29-12-10-28(11-13-29)20-8-6-18(7-9-20)19-4-3-5-21(16-19)30-14-15-33-25(30)32/h1,3-9,16-17H,10-15H2,(H,27,31)
InChIKeyAGFCCICNGKKNCO-UHFFFAOYSA-N
XLogP4.10
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
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-(2-oxo-1,3-oxazolidin-3-yl)phenyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]phenyl]piperazine-1-carboxamide (CID 167101431) is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]phenyl]piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CCOC5=O)c4)cc3)CC2)cs1.
What is the InChIKey of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]phenyl]piperazine-1-carboxamide?
The InChIKey is AGFCCICNGKKNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-2-23-26-22(17-34-23)27-24(31)29-12-10-28(11-13-29)20-8-6-18(7-9-20)19-4-3-5-21(16-19)30-14-15-33-25(30)32/h1,3-9,16-17H,10-15H2,(H,27,31).
What are the key properties of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]phenyl]piperazine-1-carboxamide?
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]phenyl]piperazine-1-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 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-(2-oxo-1,3-oxazolidin-3-yl)phenyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 167101431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).