6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine

C22H18N6OS — CID 46934120

IUPAC6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(Nn3c(-c4ccc(C)cc4)nnc3-c3cccnc3)sc2c1
InChIInChI=1S/C22H18N6OS/c1-14-5-7-15(8-6-14)20-25-26-21(16-4-3-11-23-13-16)28(20)27-22-24-18-10-9-17(29-2)12-19(18)30-22/h3-13H,1-2H3,(H,24,27)
InChIKeyNYDLBNKZQQYIOF-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.81
Rot. Bonds5

About 6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine

6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 46934120) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is 6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine
PubChem CID46934120
Molecular FormulaC22H18N6OS
Molecular Weight414.49 g/mol
Exact Mass414.13
IUPAC Name6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(Nn3c(-c4ccc(C)cc4)nnc3-c3cccnc3)sc2c1
InChIInChI=1S/C22H18N6OS/c1-14-5-7-15(8-6-14)20-25-26-21(16-4-3-11-23-13-16)28(20)27-22-24-18-10-9-17(29-2)12-19(18)30-22/h3-13H,1-2H3,(H,24,27)
InChIKeyNYDLBNKZQQYIOF-UHFFFAOYSA-N
XLogP4.81
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine (CID 46934120) is 6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine is COc1ccc2nc(Nn3c(-c4ccc(C)cc4)nnc3-c3cccnc3)sc2c1.
What is the InChIKey of 6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is NYDLBNKZQQYIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS/c1-14-5-7-15(8-6-14)20-25-26-21(16-4-3-11-23-13-16)28(20)27-22-24-18-10-9-17(29-2)12-19(18)30-22/h3-13H,1-2H3,(H,24,27).
What are the key properties of 6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine?
6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 414.49 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 46934120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).