N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide

C24H20N4O4S2 — CID 169223131

IUPACN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc5c4S(=O)(=O)CC5=O)cc3)CC2)cs1
InChIInChI=1S/C24H20N4O4S2/c1-2-22-25-21(14-33-22)26-24(30)28-12-10-27(11-13-28)17-8-6-16(7-9-17)18-4-3-5-19-20(29)15-34(31,32)23(18)19/h1,3-9,14H,10-13,15H2,(H,26,30)
InChIKeyVAXXOUIAJJSVRL-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.12
Rot. Bonds3

About N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide

N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide (PubChem CID 169223131) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide
PubChem CID169223131
Molecular FormulaC24H20N4O4S2
Molecular Weight492.58 g/mol
Exact Mass492.09
IUPAC NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc5c4S(=O)(=O)CC5=O)cc3)CC2)cs1
InChIInChI=1S/C24H20N4O4S2/c1-2-22-25-21(14-33-22)26-24(30)28-12-10-27(11-13-28)17-8-6-16(7-9-17)18-4-3-5-19-20(29)15-34(31,32)23(18)19/h1,3-9,14H,10-13,15H2,(H,26,30)
InChIKeyVAXXOUIAJJSVRL-UHFFFAOYSA-N
XLogP3.12
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide (CID 169223131) is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc5c4S(=O)(=O)CC5=O)cc3)CC2)cs1.
What is the InChIKey of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is VAXXOUIAJJSVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c1-2-22-25-21(14-33-22)26-24(30)28-12-10-27(11-13-28)17-8-6-16(7-9-17)18-4-3-5-19-20(29)15-34(31,32)23(18)19/h1,3-9,14H,10-13,15H2,(H,26,30).
What are the key properties of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide?
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 169223131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).