5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine

C20H19ClN6O4S — CID 22994068

IUPAC5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cc(N)ccc4Cl)no3)s2)cc(OC)c1OC
InChIInChI=1S/C20H19ClN6O4S/c1-28-13-7-10(8-14(29-2)15(13)30-3)24-20-25-17(23)16(32-20)19-26-18(27-31-19)11-6-9(22)4-5-12(11)21/h4-8H,22-23H2,1-3H3,(H,24,25)
InChIKeyUFQHDYLQSUOOPZ-UHFFFAOYSA-N
MW474.93 g/mol
LogP4.45
Rot. Bonds7

About 5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine

5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine (PubChem CID 22994068) has the molecular formula C20H19ClN6O4S and a molecular weight of 474.93 g/mol. Its IUPAC name is 5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
PubChem CID22994068
Molecular FormulaC20H19ClN6O4S
Molecular Weight474.93 g/mol
Exact Mass474.09
IUPAC Name5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cc(N)ccc4Cl)no3)s2)cc(OC)c1OC
InChIInChI=1S/C20H19ClN6O4S/c1-28-13-7-10(8-14(29-2)15(13)30-3)24-20-25-17(23)16(32-20)19-26-18(27-31-19)11-6-9(22)4-5-12(11)21/h4-8H,22-23H2,1-3H3,(H,24,25)
InChIKeyUFQHDYLQSUOOPZ-UHFFFAOYSA-N
XLogP4.45
TPSA143.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.93
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
The IUPAC name of 5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine (CID 22994068) is 5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
The canonical SMILES for 5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine is COc1cc(Nc2nc(N)c(-c3nc(-c4cc(N)ccc4Cl)no3)s2)cc(OC)c1OC.
What is the InChIKey of 5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
The InChIKey is UFQHDYLQSUOOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O4S/c1-28-13-7-10(8-14(29-2)15(13)30-3)24-20-25-17(23)16(32-20)19-26-18(27-31-19)11-6-9(22)4-5-12(11)21/h4-8H,22-23H2,1-3H3,(H,24,25).
What are the key properties of 5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine has a molecular weight of 474.93 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 22994068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).