4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide

C16H17N5OS — CID 134418136

IUPAC4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
SMILESCN1CCN(C#N)CC1C(=O)Nc1ncc(-c2ccccc2)s1
InChIInChI=1S/C16H17N5OS/c1-20-7-8-21(11-17)10-13(20)15(22)19-16-18-9-14(23-16)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3,(H,18,19,22)
InChIKeyFHSYRRUBKHEBKY-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.85
Rot. Bonds3

About 4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide

4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide (PubChem CID 134418136) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
PubChem CID134418136
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
SMILESCN1CCN(C#N)CC1C(=O)Nc1ncc(-c2ccccc2)s1
InChIInChI=1S/C16H17N5OS/c1-20-7-8-21(11-17)10-13(20)15(22)19-16-18-9-14(23-16)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3,(H,18,19,22)
InChIKeyFHSYRRUBKHEBKY-UHFFFAOYSA-N
XLogP1.85
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-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 4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide?
The IUPAC name of 4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide (CID 134418136) is 4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide.
What is the SMILES notation for 4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide?
The canonical SMILES for 4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide is CN1CCN(C#N)CC1C(=O)Nc1ncc(-c2ccccc2)s1.
What is the InChIKey of 4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide?
The InChIKey is FHSYRRUBKHEBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-20-7-8-21(11-17)10-13(20)15(22)19-16-18-9-14(23-16)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3,(H,18,19,22).
What are the key properties of 4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide?
4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide has a molecular weight of 327.41 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide is sourced from PubChem (CID 134418136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).