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

C23H31N5O3S3 — CID 3795285

IUPAC2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)N(C)C4CCS(=O)(=O)C4)cs3)CC2)cc1
InChIInChI=1S/C23H31N5O3S3/c1-26(2)18-6-4-17(5-7-18)24-23(32)28-11-8-16(9-12-28)21-25-20(14-33-21)22(29)27(3)19-10-13-34(30,31)15-19/h4-7,14,16,19H,8-13,15H2,1-3H3,(H,24,32)
InChIKeyCJYYYJQSIHBHOM-UHFFFAOYSA-N
MW521.73 g/mol
LogP3.04
Rot. Bonds5

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

2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 3795285) has the molecular formula C23H31N5O3S3 and a molecular weight of 521.73 g/mol. Its IUPAC name is 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID3795285
Molecular FormulaC23H31N5O3S3
Molecular Weight521.73 g/mol
Exact Mass521.16
IUPAC Name2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)N(C)C4CCS(=O)(=O)C4)cs3)CC2)cc1
InChIInChI=1S/C23H31N5O3S3/c1-26(2)18-6-4-17(5-7-18)24-23(32)28-11-8-16(9-12-28)21-25-20(14-33-21)22(29)27(3)19-10-13-34(30,31)15-19/h4-7,14,16,19H,8-13,15H2,1-3H3,(H,24,32)
InChIKeyCJYYYJQSIHBHOM-UHFFFAOYSA-N
XLogP3.04
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.73
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,1-dioxothiolan-3-yl)-N-methyl-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-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3854790
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
N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide
CID 3540063
N-(1,1-dioxothiolan-3-yl)-2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-N-methyl-1,3-thiazole-4-carboxamide
CID 3869986
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3563251
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3831170
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
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 41075358
4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 26009067
N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964784
2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001942

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide (CID 3795285) is 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide is CN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)N(C)C4CCS(=O)(=O)C4)cs3)CC2)cc1.
What is the InChIKey of 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is CJYYYJQSIHBHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S3/c1-26(2)18-6-4-17(5-7-18)24-23(32)28-11-8-16(9-12-28)21-25-20(14-33-21)22(29)27(3)19-10-13-34(30,31)15-19/h4-7,14,16,19H,8-13,15H2,1-3H3,(H,24,32).
What are the key properties of 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide?
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 521.73 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3795285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).