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

C26H30ClN5O2S2 — CID 3694846

IUPACN-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)NCCOc4ccccc4Cl)cs3)CC2)cc1
InChIInChI=1S/C26H30ClN5O2S2/c1-31(2)20-9-7-19(8-10-20)29-26(35)32-14-11-18(12-15-32)25-30-22(17-36-25)24(33)28-13-16-34-23-6-4-3-5-21(23)27/h3-10,17-18H,11-16H2,1-2H3,(H,28,33)(H,29,35)
InChIKeyMBEJDAYFBDFOJI-UHFFFAOYSA-N
MW544.15 g/mol
LogP5.25
Rot. Bonds8

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

N-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3694846) has the molecular formula C26H30ClN5O2S2 and a molecular weight of 544.15 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3694846
Molecular FormulaC26H30ClN5O2S2
Molecular Weight544.15 g/mol
Exact Mass543.15
IUPAC NameN-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)NCCOc4ccccc4Cl)cs3)CC2)cc1
InChIInChI=1S/C26H30ClN5O2S2/c1-31(2)20-9-7-19(8-10-20)29-26(35)32-14-11-18(12-15-32)25-30-22(17-36-25)24(33)28-13-16-34-23-6-4-3-5-21(23)27/h3-10,17-18H,11-16H2,1-2H3,(H,28,33)(H,29,35)
InChIKeyMBEJDAYFBDFOJI-UHFFFAOYSA-N
XLogP5.25
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.15
LogP ≤ 55.25
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-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-[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-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3854790
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-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3563251
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
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
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 4982776
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-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide
CID 23879410
1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea
CID 3870023
2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 3779468

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3694846) is N-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is CN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)NCCOc4ccccc4Cl)cs3)CC2)cc1.
What is the InChIKey of N-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is MBEJDAYFBDFOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2S2/c1-31(2)20-9-7-19(8-10-20)29-26(35)32-14-11-18(12-15-32)25-30-22(17-36-25)24(33)28-13-16-34-23-6-4-3-5-21(23)27/h3-10,17-18H,11-16H2,1-2H3,(H,28,33)(H,29,35).
What are the key properties of N-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 544.15 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3694846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).