1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea

C18H23Cl2N5OS — CID 25051530

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea
SMILESCCN1CCN(Cc2csc(NC(=O)NCc3ccc(Cl)c(Cl)c3)n2)CC1
InChIInChI=1S/C18H23Cl2N5OS/c1-2-24-5-7-25(8-6-24)11-14-12-27-18(22-14)23-17(26)21-10-13-3-4-15(19)16(20)9-13/h3-4,9,12H,2,5-8,10-11H2,1H3,(H2,21,22,23,26)
InChIKeyGCNRUADKVIFVLM-UHFFFAOYSA-N
MW428.39 g/mol
LogP3.91
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea

1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea (PubChem CID 25051530) has the molecular formula C18H23Cl2N5OS and a molecular weight of 428.39 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea
PubChem CID25051530
Molecular FormulaC18H23Cl2N5OS
Molecular Weight428.39 g/mol
Exact Mass427.10
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea
SMILESCCN1CCN(Cc2csc(NC(=O)NCc3ccc(Cl)c(Cl)c3)n2)CC1
InChIInChI=1S/C18H23Cl2N5OS/c1-2-24-5-7-25(8-6-24)11-14-12-27-18(22-14)23-17(26)21-10-13-3-4-15(19)16(20)9-13/h3-4,9,12H,2,5-8,10-11H2,1H3,(H2,21,22,23,26)
InChIKeyGCNRUADKVIFVLM-UHFFFAOYSA-N
XLogP3.91
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid
CID 87756290
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-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea
CID 87171934
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 87095364
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
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide
CID 25205329
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-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide
CID 91359209
1-methyl-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea
CID 47173590

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea (CID 25051530) is 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea is CCN1CCN(Cc2csc(NC(=O)NCc3ccc(Cl)c(Cl)c3)n2)CC1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is GCNRUADKVIFVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N5OS/c1-2-24-5-7-25(8-6-24)11-14-12-27-18(22-14)23-17(26)21-10-13-3-4-15(19)16(20)9-13/h3-4,9,12H,2,5-8,10-11H2,1H3,(H2,21,22,23,26).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea?
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 428.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25051530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).