2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide

C25H26F3N5O2S2 — CID 3831170

IUPAC2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)Nc4cccc(OC(F)(F)F)c4)cs3)CC2)cc1
InChIInChI=1S/C25H26F3N5O2S2/c1-32(2)19-8-6-17(7-9-19)30-24(36)33-12-10-16(11-13-33)23-31-21(15-37-23)22(34)29-18-4-3-5-20(14-18)35-25(26,27)28/h3-9,14-16H,10-13H2,1-2H3,(H,29,34)(H,30,36)
InChIKeyARKDTVSRFINFQB-UHFFFAOYSA-N
MW549.64 g/mol
LogP5.94
Rot. Bonds6

About 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide

2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 3831170) has the molecular formula C25H26F3N5O2S2 and a molecular weight of 549.64 g/mol. Its IUPAC name is 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID3831170
Molecular FormulaC25H26F3N5O2S2
Molecular Weight549.64 g/mol
Exact Mass549.15
IUPAC Name2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)Nc4cccc(OC(F)(F)F)c4)cs3)CC2)cc1
InChIInChI=1S/C25H26F3N5O2S2/c1-32(2)19-8-6-17(7-9-19)30-24(36)33-12-10-16(11-13-33)23-31-21(15-37-23)22(34)29-18-4-3-5-20(14-18)35-25(26,27)28/h3-9,14-16H,10-13H2,1-2H3,(H,29,34)(H,30,36)
InChIKeyARKDTVSRFINFQB-UHFFFAOYSA-N
XLogP5.94
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-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-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3667430
2-[1-(4-propan-2-yloxybenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3689654
2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 5014907
N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide
CID 3540063
N-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3694846
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3854790
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3563251
2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 5018874
2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3836472
4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide
CID 3845720
4-[4-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide
CID 3643946
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide
CID 3795285

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide (CID 3831170) is 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide is CN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)Nc4cccc(OC(F)(F)F)c4)cs3)CC2)cc1.
What is the InChIKey of 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ARKDTVSRFINFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2S2/c1-32(2)19-8-6-17(7-9-19)30-24(36)33-12-10-16(11-13-33)23-31-21(15-37-23)22(34)29-18-4-3-5-20(14-18)35-25(26,27)28/h3-9,14-16H,10-13H2,1-2H3,(H,29,34)(H,30,36).
What are the key properties of 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 549.64 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3831170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).