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

C23H27N5OS3 — CID 3854790

IUPAC2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)NCc4cccs4)cs3)CC2)cc1
InChIInChI=1S/C23H27N5OS3/c1-27(2)18-7-5-17(6-8-18)25-23(30)28-11-9-16(10-12-28)22-26-20(15-32-22)21(29)24-14-19-4-3-13-31-19/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyYBHHGAGSPUZQGL-UHFFFAOYSA-N
MW485.70 g/mol
LogP4.78
Rot. Bonds6

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

2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 3854790) has the molecular formula C23H27N5OS3 and a molecular weight of 485.70 g/mol. Its IUPAC name is 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID3854790
Molecular FormulaC23H27N5OS3
Molecular Weight485.70 g/mol
Exact Mass485.14
IUPAC Name2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)NCc4cccs4)cs3)CC2)cc1
InChIInChI=1S/C23H27N5OS3/c1-27(2)18-7-5-17(6-8-18)25-23(30)28-11-9-16(10-12-28)22-26-20(15-32-22)21(29)24-14-19-4-3-13-31-19/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyYBHHGAGSPUZQGL-UHFFFAOYSA-N
XLogP4.78
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.70
LogP ≤ 54.78
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-(thiophen-2-ylmethyl)-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

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-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3563251
N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide
CID 3540063
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3831170
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide
CID 3795285
N-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide
CID 4995333
4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide
CID 23879410
N-(thiophen-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3854593
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
4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide
CID 3845720
2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4999346
2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 3685355

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 3854790) is 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide is CN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)NCc4cccs4)cs3)CC2)cc1.
What is the InChIKey of 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YBHHGAGSPUZQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS3/c1-27(2)18-7-5-17(6-8-18)25-23(30)28-11-9-16(10-12-28)22-26-20(15-32-22)21(29)24-14-19-4-3-13-31-19/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 485.70 g/mol, XLogP of 4.78, 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-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3854790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).