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

C23H19N5OS — CID 167101408

IUPAC4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4ccccc4C#N)cc3)CC2)cs1
InChIInChI=1S/C23H19N5OS/c1-2-22-25-21(16-30-22)26-23(29)28-13-11-27(12-14-28)19-9-7-17(8-10-19)20-6-4-3-5-18(20)15-24/h1,3-10,16H,11-14H2,(H,26,29)
InChIKeyHARMSGMVCFJIIS-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.02
Rot. Bonds3

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

4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide (PubChem CID 167101408) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
PubChem CID167101408
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4ccccc4C#N)cc3)CC2)cs1
InChIInChI=1S/C23H19N5OS/c1-2-22-25-21(16-30-22)26-23(29)28-13-11-27(12-14-28)19-9-7-17(8-10-19)20-6-4-3-5-18(20)15-24/h1,3-10,16H,11-14H2,(H,26,29)
InChIKeyHARMSGMVCFJIIS-UHFFFAOYSA-N
XLogP4.02
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]piperazine-1-carboxamide
CID 169223172
1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101747
(3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide
CID 167101757
4-(4-acetylphenyl)-N-(2-cyanophenyl)piperazine-1-carboxamide
CID 113114212
4-(4-tert-butylphenyl)-N-(2-cyanophenyl)piperazine-1-carboxamide
CID 113112681
(E)-2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)prop-2-enamide
CID 174219570
4-[4-(2-cyanophenyl)benzoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 166316432
N-(2-cyanophenyl)-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113113758
5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile
CID 169223143
4-(4-cyanophenyl)-N-phenylpiperazine-1-carboxamide
CID 113081072
4-(2-cyanophenyl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide
CID 23821172
2-[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]benzonitrile
CID 51197855

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide (CID 167101408) is 4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4ccccc4C#N)cc3)CC2)cs1.
What is the InChIKey of 4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
The InChIKey is HARMSGMVCFJIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c1-2-22-25-21(16-30-22)26-23(29)28-13-11-27(12-14-28)19-9-7-17(8-10-19)20-6-4-3-5-18(20)15-24/h1,3-10,16H,11-14H2,(H,26,29).
What are the key properties of 4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide has a molecular weight of 413.51 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 167101408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).