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

C24H27N5S — CID 58910631

IUPAC1-N,1-N-diethyl-4-methyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine
SMILESCCN(CC)c1ccc(C)c(Nc2nc(-c3ccc(-n4cnc(C)c4)cc3)cs2)c1
InChIInChI=1S/C24H27N5S/c1-5-28(6-2)21-10-7-17(3)22(13-21)26-24-27-23(15-30-24)19-8-11-20(12-9-19)29-14-18(4)25-16-29/h7-16H,5-6H2,1-4H3,(H,26,27)
InChIKeyGRQVVLXIWNGMLA-UHFFFAOYSA-N
MW417.58 g/mol
LogP6.20
Rot. Bonds7

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

1-N,1-N-diethyl-4-methyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine (PubChem CID 58910631) has the molecular formula C24H27N5S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-methyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-methyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine
PubChem CID58910631
Molecular FormulaC24H27N5S
Molecular Weight417.58 g/mol
Exact Mass417.20
IUPAC Name1-N,1-N-diethyl-4-methyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine
SMILESCCN(CC)c1ccc(C)c(Nc2nc(-c3ccc(-n4cnc(C)c4)cc3)cs2)c1
InChIInChI=1S/C24H27N5S/c1-5-28(6-2)21-10-7-17(3)22(13-21)26-24-27-23(15-30-24)19-8-11-20(12-9-19)29-14-18(4)25-16-29/h7-16H,5-6H2,1-4H3,(H,26,27)
InChIKeyGRQVVLXIWNGMLA-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

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-methyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine?
The IUPAC name of 1-N,1-N-diethyl-4-methyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine (CID 58910631) is 1-N,1-N-diethyl-4-methyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-4-methyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine?
The canonical SMILES for 1-N,1-N-diethyl-4-methyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine is CCN(CC)c1ccc(C)c(Nc2nc(-c3ccc(-n4cnc(C)c4)cc3)cs2)c1.
What is the InChIKey of 1-N,1-N-diethyl-4-methyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine?
The InChIKey is GRQVVLXIWNGMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5S/c1-5-28(6-2)21-10-7-17(3)22(13-21)26-24-27-23(15-30-24)19-8-11-20(12-9-19)29-14-18(4)25-16-29/h7-16H,5-6H2,1-4H3,(H,26,27).
What are the key properties of 1-N,1-N-diethyl-4-methyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine?
1-N,1-N-diethyl-4-methyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-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 1-N,1-N-diethyl-4-methyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 58910631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).