1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine

C25H29N5S — CID 59429791

IUPAC1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cc(C)nc4C)cc3)cs2)c(C)c1
InChIInChI=1S/C25H29N5S/c1-6-29(7-2)22-12-13-23(17(3)14-22)27-25-28-24(16-31-25)20-8-10-21(11-9-20)30-15-18(4)26-19(30)5/h8-16H,6-7H2,1-5H3,(H,27,28)
InChIKeyUNYVBWLVJBQFEY-UHFFFAOYSA-N
MW431.61 g/mol
LogP6.51
Rot. Bonds7

About 1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine

1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine (PubChem CID 59429791) has the molecular formula C25H29N5S and a molecular weight of 431.61 g/mol. Its IUPAC name is 1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
PubChem CID59429791
Molecular FormulaC25H29N5S
Molecular Weight431.61 g/mol
Exact Mass431.21
IUPAC Name1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cc(C)nc4C)cc3)cs2)c(C)c1
InChIInChI=1S/C25H29N5S/c1-6-29(7-2)22-12-13-23(17(3)14-22)27-25-28-24(16-31-25)20-8-10-21(11-9-20)30-15-18(4)26-19(30)5/h8-16H,6-7H2,1-5H3,(H,27,28)
InChIKeyUNYVBWLVJBQFEY-UHFFFAOYSA-N
XLogP6.51
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.61
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine (CID 59429791) is 1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine is CCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cc(C)nc4C)cc3)cs2)c(C)c1.
What is the InChIKey of 1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The InChIKey is UNYVBWLVJBQFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5S/c1-6-29(7-2)22-12-13-23(17(3)14-22)27-25-28-24(16-31-25)20-8-10-21(11-9-20)30-15-18(4)26-19(30)5/h8-16H,6-7H2,1-5H3,(H,27,28).
What are the key properties of 1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine has a molecular weight of 431.61 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 59429791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).