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

C26H23N5OS — CID 167101762

IUPAC4-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C5(C#N)CC5)c4)cc3)CC2)cs1
InChIInChI=1S/C26H23N5OS/c1-2-24-28-23(17-33-24)29-25(32)31-14-12-30(13-15-31)22-8-6-19(7-9-22)20-4-3-5-21(16-20)26(18-27)10-11-26/h1,3-9,16-17H,10-15H2,(H,29,32)
InChIKeyQWLAFCYBENZBJL-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.70
Rot. Bonds4

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

4-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide (PubChem CID 167101762) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is 4-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
PubChem CID167101762
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC Name4-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C5(C#N)CC5)c4)cc3)CC2)cs1
InChIInChI=1S/C26H23N5OS/c1-2-24-28-23(17-33-24)29-25(32)31-14-12-30(13-15-31)22-8-6-19(7-9-22)20-4-3-5-21(16-20)26(18-27)10-11-26/h1,3-9,16-17H,10-15H2,(H,29,32)
InChIKeyQWLAFCYBENZBJL-UHFFFAOYSA-N
XLogP4.70
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)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

Related Compounds

1-(4-(2-(4-Fluorophenyl)propan-2-yl)thiazol-2-yl)-3-(4-(piperazin-1-yl)benzyl)urea
CID 171407616
1-(4-(2-(4-Cyclopropylphenyl)propan-2-yl)thiazol-2-yl)-3-(4-(piperazin-1-yl)benzyl)urea
CID 169221893
1-(4-(2-(4-Iodophenyl)propan-2-yl)thiazol-2-yl)-3-(4-(piperazin-1-yl)benzyl)urea
CID 171407695
1-(4-(Piperazin-1-yl)benzyl)-3-(4-(2-(p-tolyl)propan-2-yl)thiazol-2-yl)urea
CID 171407737
1-[[4-[(2S)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 163387843
1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 163387850
1-[[4-[3-(1-Cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101321
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
CID 167101331
(2R)-4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide
CID 167101333
(2R)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide
CID 167101334
4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide
CID 167101336
4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
CID 167101408

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide (CID 167101762) is 4-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C5(C#N)CC5)c4)cc3)CC2)cs1.
What is the InChIKey of 4-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
The InChIKey is QWLAFCYBENZBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5OS/c1-2-24-28-23(17-33-24)29-25(32)31-14-12-30(13-15-31)22-8-6-19(7-9-22)20-4-3-5-21(16-20)26(18-27)10-11-26/h1,3-9,16-17H,10-15H2,(H,29,32).
What are the key properties of 4-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
4-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 167101762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).