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

C23H25N5S — CID 58910757

IUPAC4-N,4-N-diethyl-1-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(-c3ccc(-n4ccnc4)cc3)cs2)c(C)c1
InChIInChI=1S/C23H25N5S/c1-4-27(5-2)20-10-11-21(17(3)14-20)25-23-26-22(15-29-23)18-6-8-19(9-7-18)28-13-12-24-16-28/h6-16H,4-5H2,1-3H3,(H,25,26)
InChIKeyZAYVDODIKJTELC-UHFFFAOYSA-N
MW403.56 g/mol
LogP5.89
Rot. Bonds7

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

4-N,4-N-diethyl-1-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine (PubChem CID 58910757) has the molecular formula C23H25N5S and a molecular weight of 403.56 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine
PubChem CID58910757
Molecular FormulaC23H25N5S
Molecular Weight403.56 g/mol
Exact Mass403.18
IUPAC Name4-N,4-N-diethyl-1-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(-c3ccc(-n4ccnc4)cc3)cs2)c(C)c1
InChIInChI=1S/C23H25N5S/c1-4-27(5-2)20-10-11-21(17(3)14-20)25-23-26-22(15-29-23)18-6-8-19(9-7-18)28-13-12-24-16-28/h6-16H,4-5H2,1-3H3,(H,25,26)
InChIKeyZAYVDODIKJTELC-UHFFFAOYSA-N
XLogP5.89
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 55.89
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 4-N,4-N-diethyl-1-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-1-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine (CID 58910757) is 4-N,4-N-diethyl-1-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-1-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine is CCN(CC)c1ccc(Nc2nc(-c3ccc(-n4ccnc4)cc3)cs2)c(C)c1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine?
The InChIKey is ZAYVDODIKJTELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5S/c1-4-27(5-2)20-10-11-21(17(3)14-20)25-23-26-22(15-29-23)18-6-8-19(9-7-18)28-13-12-24-16-28/h6-16H,4-5H2,1-3H3,(H,25,26).
What are the key properties of 4-N,4-N-diethyl-1-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine?
4-N,4-N-diethyl-1-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine has a molecular weight of 403.56 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 58910757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).