5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine

C29H26FN3O3S — CID 123886434

About 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine (PubChem CID 123886434) has the molecular formula C29H26FN3O3S and a molecular weight of 515.61 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine
• PubChem CID: 123886434
• Molecular Formula: C29H26FN3O3S
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.17
• IUPAC Name: 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine
• SMILES: COc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc(OC)c1OC
• InChI: InChI=1S/C29H26FN3O3S/c1-17-9-20(5-7-23(17)30)28-22(19-6-8-24-27(12-19)37-16-33-24)13-21(15-32-28)31-14-18-10-25(34-2)29(36-4)26(11-18)35-3/h5-13,15-16,31H,14H2,1-4H3
• InChIKey: FAQCXGSLPBMEAQ-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 65.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine?

The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine (CID 123886434) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine.

What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine?

The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine is COc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc(OC)c1OC.

What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine?

The InChIKey is FAQCXGSLPBMEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O3S/c1-17-9-20(5-7-23(17)30)28-22(19-6-8-24-27(12-19)37-16-33-24)13-21(15-32-28)31-14-18-10-25(34-2)29(36-4)26(11-18)35-3/h5-13,15-16,31H,14H2,1-4H3.

What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine?

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine has a molecular weight of 515.61 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine is sourced from PubChem (CID 123886434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).