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

C24H27N5S — CID 58910950

IUPAC4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cnc(C)c4)cc3)cs2)c(C)c1
InChIInChI=1S/C24H27N5S/c1-5-28(6-2)21-11-12-22(17(3)13-21)26-24-27-23(15-30-24)19-7-9-20(10-8-19)29-14-18(4)25-16-29/h7-16H,5-6H2,1-4H3,(H,26,27)
InChIKeySTHDSCNBFUBXHO-UHFFFAOYSA-N
MW417.58 g/mol
LogP6.20
Rot. Bonds7

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

4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine (PubChem CID 58910950) has the molecular formula C24H27N5S and a molecular weight of 417.58 g/mol. Its IUPAC name is 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
PubChem CID58910950
Molecular FormulaC24H27N5S
Molecular Weight417.58 g/mol
Exact Mass417.20
IUPAC Name4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cnc(C)c4)cc3)cs2)c(C)c1
InChIInChI=1S/C24H27N5S/c1-5-28(6-2)21-11-12-22(17(3)13-21)26-24-27-23(15-30-24)19-7-9-20(10-8-19)29-14-18(4)25-16-29/h7-16H,5-6H2,1-4H3,(H,26,27)
InChIKeySTHDSCNBFUBXHO-UHFFFAOYSA-N
XLogP6.20
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 56.20
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-2-methyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine (CID 58910950) is 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-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-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine is CCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cnc(C)c4)cc3)cs2)c(C)c1.
What is the InChIKey of 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?
The InChIKey is STHDSCNBFUBXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5S/c1-5-28(6-2)21-11-12-22(17(3)13-21)26-24-27-23(15-30-24)19-7-9-20(10-8-19)29-14-18(4)25-16-29/h7-16H,5-6H2,1-4H3,(H,26,27).
What are the key properties of 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?
4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine has a molecular weight of 417.58 g/mol, XLogP of 6.20, 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-2-methyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 58910950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).