5-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methyl-1,3-thiazol-2-amine

C22H21ClN4OS — CID 25052759

IUPAC5-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H21ClN4OS/c1-14-12-27(13-24-14)19-8-7-18(11-20(19)28-3)26-22-25-15(2)21(29-22)10-16-5-4-6-17(23)9-16/h4-9,11-13H,10H2,1-3H3,(H,25,26)
InChIKeyCMJQQIIRCOMFNI-UHFFFAOYSA-N
MW424.96 g/mol
LogP5.94
Rot. Bonds6

About 5-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methyl-1,3-thiazol-2-amine

5-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 25052759) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methyl-1,3-thiazol-2-amine
PubChem CID25052759
Molecular FormulaC22H21ClN4OS
Molecular Weight424.96 g/mol
Exact Mass424.11
IUPAC Name5-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H21ClN4OS/c1-14-12-27(13-24-14)19-8-7-18(11-20(19)28-3)26-22-25-15(2)21(29-22)10-16-5-4-6-17(23)9-16/h4-9,11-13H,10H2,1-3H3,(H,25,26)
InChIKeyCMJQQIIRCOMFNI-UHFFFAOYSA-N
XLogP5.94
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.96
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methyl-1,3-thiazol-2-amine (CID 25052759) is 5-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methyl-1,3-thiazol-2-amine is COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is CMJQQIIRCOMFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-14-12-27(13-24-14)19-8-7-18(11-20(19)28-3)26-22-25-15(2)21(29-22)10-16-5-4-6-17(23)9-16/h4-9,11-13H,10H2,1-3H3,(H,25,26).
What are the key properties of 5-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methyl-1,3-thiazol-2-amine?
5-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 424.96 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 25052759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).