4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

C30H28FN7OS — CID 122650599

About 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine (PubChem CID 122650599) has the molecular formula C30H28FN7OS and a molecular weight of 553.67 g/mol. Its IUPAC name is 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
• PubChem CID: 122650599
• Molecular Formula: C30H28FN7OS
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.21
• IUPAC Name: 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
• SMILES: COc1ccc(CNc2cc(-c3nnc(N4CCC(C5c6c(F)cccc6-c6cncn65)CC4)s3)ccn2)cc1
• InChI: InChI=1S/C30H28FN7OS/c1-39-22-7-5-19(6-8-22)16-34-26-15-21(9-12-33-26)29-35-36-30(40-29)37-13-10-20(11-14-37)28-27-23(3-2-4-24(27)31)25-17-32-18-38(25)28/h2-9,12,15,17-18,20,28H,10-11,13-14,16H2,1H3,(H,33,34)
• InChIKey: GMWHDKUOVUAHNG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?

The IUPAC name of 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine (CID 122650599) is 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine.

What is the SMILES notation for 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?

The canonical SMILES for 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine is COc1ccc(CNc2cc(-c3nnc(N4CCC(C5c6c(F)cccc6-c6cncn65)CC4)s3)ccn2)cc1.

What is the InChIKey of 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?

The InChIKey is GMWHDKUOVUAHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7OS/c1-39-22-7-5-19(6-8-22)16-34-26-15-21(9-12-33-26)29-35-36-30(40-29)37-13-10-20(11-14-37)28-27-23(3-2-4-24(27)31)25-17-32-18-38(25)28/h2-9,12,15,17-18,20,28H,10-11,13-14,16H2,1H3,(H,33,34).

What are the key properties of 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?

4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine has a molecular weight of 553.67 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 122650599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).