1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid

C20H24Cl2N4O6S — CID 87756290

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)Nc1nc(COCCN2CCCC2)cs1.O=C(O)C(=O)O
InChIInChI=1S/C18H22Cl2N4O2S.C2H2O4/c19-15-4-3-13(9-16(15)20)10-21-17(25)23-18-22-14(12-27-18)11-26-8-7-24-5-1-2-6-24;3-1(4)2(5)6/h3-4,9,12H,1-2,5-8,10-11H2,(H2,21,22,23,25);(H,3,4)(H,5,6)
InChIKeyJFSPMIMPYAKKGE-UHFFFAOYSA-N
MW519.41 g/mol
LogP3.54
Rot. Bonds8

About 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid

1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid (PubChem CID 87756290) has the molecular formula C20H24Cl2N4O6S and a molecular weight of 519.41 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid
PubChem CID87756290
Molecular FormulaC20H24Cl2N4O6S
Molecular Weight519.41 g/mol
Exact Mass518.08
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)Nc1nc(COCCN2CCCC2)cs1.O=C(O)C(=O)O
InChIInChI=1S/C18H22Cl2N4O2S.C2H2O4/c19-15-4-3-13(9-16(15)20)10-21-17(25)23-18-22-14(12-27-18)11-26-8-7-24-5-1-2-6-24;3-1(4)2(5)6/h3-4,9,12H,1-2,5-8,10-11H2,(H2,21,22,23,25);(H,3,4)(H,5,6)
InChIKeyJFSPMIMPYAKKGE-UHFFFAOYSA-N
XLogP3.54
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea
CID 87726708
1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea
CID 87718501
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea
CID 25051530
1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride
CID 87736854
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 25051873
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]-1,3-thiazol-2-yl]urea
CID 25052048
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea
CID 87171934
1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea
CID 5164506
2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide
CID 91359209
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 87095364
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 91212756
2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 46113825

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid (CID 87756290) is 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid is O=C(NCc1ccc(Cl)c(Cl)c1)Nc1nc(COCCN2CCCC2)cs1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid?
The InChIKey is JFSPMIMPYAKKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O2S.C2H2O4/c19-15-4-3-13(9-16(15)20)10-21-17(25)23-18-22-14(12-27-18)11-26-8-7-24-5-1-2-6-24;3-1(4)2(5)6/h3-4,9,12H,1-2,5-8,10-11H2,(H2,21,22,23,25);(H,3,4)(H,5,6).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid?
1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid has a molecular weight of 519.41 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid is sourced from PubChem (CID 87756290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).