2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide

C24H32N4OS2 — CID 142982658

IUPAC2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide
SMILESC/C=C/CNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3C(C)(C)C)cs2)CC1
InChIInChI=1S/C24H32N4OS2/c1-5-6-13-25-23(30)28-14-11-17(12-15-28)22-27-20(16-31-22)21(29)26-19-10-8-7-9-18(19)24(2,3)4/h5-10,16-17H,11-15H2,1-4H3,(H,25,30)(H,26,29)/b6-5+
InChIKeyXYWGTBVTKSXLBT-AATRIKPKSA-N
MW456.68 g/mol
LogP5.32
Rot. Bonds5

About 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide

2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 142982658) has the molecular formula C24H32N4OS2 and a molecular weight of 456.68 g/mol. Its IUPAC name is 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID142982658
Molecular FormulaC24H32N4OS2
Molecular Weight456.68 g/mol
Exact Mass456.20
IUPAC Name2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide
SMILESC/C=C/CNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3C(C)(C)C)cs2)CC1
InChIInChI=1S/C24H32N4OS2/c1-5-6-13-25-23(30)28-14-11-17(12-15-28)22-27-20(16-31-22)21(29)26-19-10-8-7-9-18(19)24(2,3)4/h5-10,16-17H,11-15H2,1-4H3,(H,25,30)(H,26,29)/b6-5+
InChIKeyXYWGTBVTKSXLBT-AATRIKPKSA-N
XLogP5.32
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.68
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-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

2-[1-(but-2-enylcarbamoyl)piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide
CID 72531406
2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 72531337
2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209730
N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208894
2-methoxyethyl 4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59210330
N-(2-tert-butylphenyl)-2-[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210275
methyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate
CID 59208780
N-(2-tert-butylphenyl)-2-[1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210295
N-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59210272
N-(2-tert-butylphenyl)-2-(1-pent-4-enylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209177
N-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209195
N-(2-tert-butylphenyl)-2-[1-(2-methylbutyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209425

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide (CID 142982658) is 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide is C/C=C/CNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3C(C)(C)C)cs2)CC1.
What is the InChIKey of 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XYWGTBVTKSXLBT-AATRIKPKSA-N. The full InChI is InChI=1S/C24H32N4OS2/c1-5-6-13-25-23(30)28-14-11-17(12-15-28)22-27-20(16-31-22)21(29)26-19-10-8-7-9-18(19)24(2,3)4/h5-10,16-17H,11-15H2,1-4H3,(H,25,30)(H,26,29)/b6-5+.
What are the key properties of 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide?
2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 456.68 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142982658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).