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

C23H24BrN5S — CID 58910937

IUPAC1-N-[4-[4-(4-bromoimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cnc(Br)c4)cc3)cs2)c(C)c1
InChIInChI=1S/C23H24BrN5S/c1-4-28(5-2)19-10-11-20(16(3)12-19)26-23-27-21(14-30-23)17-6-8-18(9-7-17)29-13-22(24)25-15-29/h6-15H,4-5H2,1-3H3,(H,26,27)
InChIKeyAGYYUOPMXYFTOR-UHFFFAOYSA-N
MW482.45 g/mol
LogP6.66
Rot. Bonds7

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

1-N-[4-[4-(4-bromoimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine (PubChem CID 58910937) has the molecular formula C23H24BrN5S and a molecular weight of 482.45 g/mol. Its IUPAC name is 1-N-[4-[4-(4-bromoimidazol-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-(4-bromoimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
PubChem CID58910937
Molecular FormulaC23H24BrN5S
Molecular Weight482.45 g/mol
Exact Mass481.09
IUPAC Name1-N-[4-[4-(4-bromoimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cnc(Br)c4)cc3)cs2)c(C)c1
InChIInChI=1S/C23H24BrN5S/c1-4-28(5-2)19-10-11-20(16(3)12-19)26-23-27-21(14-30-23)17-6-8-18(9-7-17)29-13-22(24)25-15-29/h6-15H,4-5H2,1-3H3,(H,26,27)
InChIKeyAGYYUOPMXYFTOR-UHFFFAOYSA-N
XLogP6.66
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.45
LogP ≤ 56.66
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-(4-bromoimidazol-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-(4-bromoimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine (CID 58910937) is 1-N-[4-[4-(4-bromoimidazol-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-(4-bromoimidazol-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-(4-bromoimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine is CCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cnc(Br)c4)cc3)cs2)c(C)c1.
What is the InChIKey of 1-N-[4-[4-(4-bromoimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The InChIKey is AGYYUOPMXYFTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5S/c1-4-28(5-2)19-10-11-20(16(3)12-19)26-23-27-21(14-30-23)17-6-8-18(9-7-17)29-13-22(24)25-15-29/h6-15H,4-5H2,1-3H3,(H,26,27).
What are the key properties of 1-N-[4-[4-(4-bromoimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
1-N-[4-[4-(4-bromoimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine has a molecular weight of 482.45 g/mol, XLogP of 6.66, 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-(4-bromoimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 58910937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).