4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine

C17H18ClN3S — CID 8878267

IUPAC4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(N)n2)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3S/c1-11-9-15(16-10-22-17(19)20-16)12(2)21(11)8-7-13-3-5-14(18)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H2,19,20)
InChIKeyAUSBIJPBKLWEQO-UHFFFAOYSA-N
MW331.87 g/mol
LogP4.71
Rot. Bonds4

About 4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine

4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine (PubChem CID 8878267) has the molecular formula C17H18ClN3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine
PubChem CID8878267
Molecular FormulaC17H18ClN3S
Molecular Weight331.87 g/mol
Exact Mass331.09
IUPAC Name4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(N)n2)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3S/c1-11-9-15(16-10-22-17(19)20-16)12(2)21(11)8-7-13-3-5-14(18)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H2,19,20)
InChIKeyAUSBIJPBKLWEQO-UHFFFAOYSA-N
XLogP4.71
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine
CID 4789569
4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine
CID 116791225
4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
CID 23008588
4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole
CID 8963955
methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate
CID 8878284
4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine
CID 704237
N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide
CID 112830582
2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone
CID 17418164
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 18205010
4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 2557724
4-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine
CID 17458174
N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(tetrazol-1-yl)acetamide
CID 9118695

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine (CID 8878267) is 4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine is Cc1cc(-c2csc(N)n2)c(C)n1CCc1ccc(Cl)cc1.
What is the InChIKey of 4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is AUSBIJPBKLWEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3S/c1-11-9-15(16-10-22-17(19)20-16)12(2)21(11)8-7-13-3-5-14(18)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H2,19,20).
What are the key properties of 4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine?
4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 331.87 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 8878267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).