4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine

C23H26N6S — CID 58911028

IUPAC4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cnc(C)c4)nc3)cs2)c(C)c1
InChIInChI=1S/C23H26N6S/c1-5-28(6-2)19-8-9-20(16(3)11-19)26-23-27-21(14-30-23)18-7-10-22(24-12-18)29-13-17(4)25-15-29/h7-15H,5-6H2,1-4H3,(H,26,27)
InChIKeyUJLSXWLEPMKXSD-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.60
Rot. Bonds7

About 4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine

4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine (PubChem CID 58911028) has the molecular formula C23H26N6S and a molecular weight of 418.57 g/mol. Its IUPAC name is 4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
PubChem CID58911028
Molecular FormulaC23H26N6S
Molecular Weight418.57 g/mol
Exact Mass418.19
IUPAC Name4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cnc(C)c4)nc3)cs2)c(C)c1
InChIInChI=1S/C23H26N6S/c1-5-28(6-2)19-8-9-20(16(3)11-19)26-23-27-21(14-30-23)18-7-10-22(24-12-18)29-13-17(4)25-15-29/h7-15H,5-6H2,1-4H3,(H,26,27)
InChIKeyUJLSXWLEPMKXSD-UHFFFAOYSA-N
XLogP5.60
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine (CID 58911028) is 4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine is CCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cnc(C)c4)nc3)cs2)c(C)c1.
What is the InChIKey of 4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?
The InChIKey is UJLSXWLEPMKXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6S/c1-5-28(6-2)19-8-9-20(16(3)11-19)26-23-27-21(14-30-23)18-7-10-22(24-12-18)29-13-17(4)25-15-29/h7-15H,5-6H2,1-4H3,(H,26,27).
What are the key properties of 4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?
4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine has a molecular weight of 418.57 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 58911028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).