5-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-thiazol-2-amine

C21H18Cl2N4OS — CID 89424448

IUPAC5-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-thiazol-2-amine
SMILESCOc1cc(C)ccc1CNc1ncc(-c2ccnn2-c2c(Cl)cccc2Cl)s1
InChIInChI=1S/C21H18Cl2N4OS/c1-13-6-7-14(18(10-13)28-2)11-24-21-25-12-19(29-21)17-8-9-26-27(17)20-15(22)4-3-5-16(20)23/h3-10,12H,11H2,1-2H3,(H,24,25)
InChIKeyQOALATCWRVQACW-UHFFFAOYSA-N
MW445.38 g/mol
LogP6.23
Rot. Bonds6

About 5-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-thiazol-2-amine

5-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 89424448) has the molecular formula C21H18Cl2N4OS and a molecular weight of 445.38 g/mol. Its IUPAC name is 5-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-thiazol-2-amine
PubChem CID89424448
Molecular FormulaC21H18Cl2N4OS
Molecular Weight445.38 g/mol
Exact Mass444.06
IUPAC Name5-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-thiazol-2-amine
SMILESCOc1cc(C)ccc1CNc1ncc(-c2ccnn2-c2c(Cl)cccc2Cl)s1
InChIInChI=1S/C21H18Cl2N4OS/c1-13-6-7-14(18(10-13)28-2)11-24-21-25-12-19(29-21)17-8-9-26-27(17)20-15(22)4-3-5-16(20)23/h3-10,12H,11H2,1-2H3,(H,24,25)
InChIKeyQOALATCWRVQACW-UHFFFAOYSA-N
XLogP6.23
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-thiazol-2-amine (CID 89424448) is 5-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-thiazol-2-amine is COc1cc(C)ccc1CNc1ncc(-c2ccnn2-c2c(Cl)cccc2Cl)s1.
What is the InChIKey of 5-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is QOALATCWRVQACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4OS/c1-13-6-7-14(18(10-13)28-2)11-24-21-25-12-19(29-21)17-8-9-26-27(17)20-15(22)4-3-5-16(20)23/h3-10,12H,11H2,1-2H3,(H,24,25).
What are the key properties of 5-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-thiazol-2-amine?
5-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 445.38 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 89424448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).