4-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine

C17H17N3O2S — CID 3128428

IUPAC4-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESCOc1ccc(-c2csc(Nc3ccc(N)cc3)n2)cc1OC
InChIInChI=1S/C17H17N3O2S/c1-21-15-8-3-11(9-16(15)22-2)14-10-23-17(20-14)19-13-6-4-12(18)5-7-13/h3-10H,18H2,1-2H3,(H,19,20)
InChIKeySUMOHGXLIMKFPT-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.15
Rot. Bonds5

About 4-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine

4-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine (PubChem CID 3128428) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
PubChem CID3128428
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name4-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESCOc1ccc(-c2csc(Nc3ccc(N)cc3)n2)cc1OC
InChIInChI=1S/C17H17N3O2S/c1-21-15-8-3-11(9-16(15)22-2)14-10-23-17(20-14)19-13-6-4-12(18)5-7-13/h3-10H,18H2,1-2H3,(H,19,20)
InChIKeySUMOHGXLIMKFPT-UHFFFAOYSA-N
XLogP4.15
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine (CID 3128428) is 4-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine is COc1ccc(-c2csc(Nc3ccc(N)cc3)n2)cc1OC.
What is the InChIKey of 4-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
The InChIKey is SUMOHGXLIMKFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-21-15-8-3-11(9-16(15)22-2)14-10-23-17(20-14)19-13-6-4-12(18)5-7-13/h3-10H,18H2,1-2H3,(H,19,20).
What are the key properties of 4-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
4-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine has a molecular weight of 327.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 3128428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).