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

C25H29N5S — CID 58910676

IUPAC4-N,4-N-diethyl-1-N-[4-[4-(4-ethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine
SMILESCCc1cn(-c2ccc(-c3csc(Nc4ccc(N(CC)CC)cc4C)n3)cc2)cn1
InChIInChI=1S/C25H29N5S/c1-5-20-15-30(17-26-20)21-10-8-19(9-11-21)24-16-31-25(28-24)27-23-13-12-22(14-18(23)4)29(6-2)7-3/h8-17H,5-7H2,1-4H3,(H,27,28)
InChIKeyOTVVJQWJPIYMSD-UHFFFAOYSA-N
MW431.61 g/mol
LogP6.46
Rot. Bonds8

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

4-N,4-N-diethyl-1-N-[4-[4-(4-ethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine (PubChem CID 58910676) has the molecular formula C25H29N5S and a molecular weight of 431.61 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-[4-[4-(4-ethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-[4-[4-(4-ethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine
PubChem CID58910676
Molecular FormulaC25H29N5S
Molecular Weight431.61 g/mol
Exact Mass431.21
IUPAC Name4-N,4-N-diethyl-1-N-[4-[4-(4-ethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine
SMILESCCc1cn(-c2ccc(-c3csc(Nc4ccc(N(CC)CC)cc4C)n3)cc2)cn1
InChIInChI=1S/C25H29N5S/c1-5-20-15-30(17-26-20)21-10-8-19(9-11-21)24-16-31-25(28-24)27-23-13-12-22(14-18(23)4)29(6-2)7-3/h8-17H,5-7H2,1-4H3,(H,27,28)
InChIKeyOTVVJQWJPIYMSD-UHFFFAOYSA-N
XLogP6.46
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.61
LogP ≤ 56.46
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-(4-ethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-1-N-[4-[4-(4-ethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine (CID 58910676) is 4-N,4-N-diethyl-1-N-[4-[4-(4-ethylimidazol-1-yl)phenyl]-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-(4-ethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-1-N-[4-[4-(4-ethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine is CCc1cn(-c2ccc(-c3csc(Nc4ccc(N(CC)CC)cc4C)n3)cc2)cn1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-[4-[4-(4-ethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine?
The InChIKey is OTVVJQWJPIYMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5S/c1-5-20-15-30(17-26-20)21-10-8-19(9-11-21)24-16-31-25(28-24)27-23-13-12-22(14-18(23)4)29(6-2)7-3/h8-17H,5-7H2,1-4H3,(H,27,28).
What are the key properties of 4-N,4-N-diethyl-1-N-[4-[4-(4-ethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine?
4-N,4-N-diethyl-1-N-[4-[4-(4-ethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine has a molecular weight of 431.61 g/mol, XLogP of 6.46, 8 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-(4-ethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 58910676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).