N-[(2,3-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide

C25H26FN5O3S — CID 20907112

About N-[(2,3-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide

N-[(2,3-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 20907112) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2,3-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide
• PubChem CID: 20907112
• Molecular Formula: C25H26FN5O3S
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.17
• IUPAC Name: N-[(2,3-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide
• SMILES: COc1cccc(CNC(=O)C2CCCN(c3nn4cc(-c5ccc(F)cc5)nc4s3)C2)c1OC
• InChI: InChI=1S/C25H26FN5O3S/c1-33-21-7-3-5-17(22(21)34-2)13-27-23(32)18-6-4-12-30(14-18)25-29-31-15-20(28-24(31)35-25)16-8-10-19(26)11-9-16/h3,5,7-11,15,18H,4,6,12-14H2,1-2H3,(H,27,32)
• InChIKey: SLSQOCOHHKBOJR-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide?

The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide (CID 20907112) is N-[(2,3-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide?

The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide is COc1cccc(CNC(=O)C2CCCN(c3nn4cc(-c5ccc(F)cc5)nc4s3)C2)c1OC.

What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide?

The InChIKey is SLSQOCOHHKBOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3S/c1-33-21-7-3-5-17(22(21)34-2)13-27-23(32)18-6-4-12-30(14-18)25-29-31-15-20(28-24(31)35-25)16-8-10-19(26)11-9-16/h3,5,7-11,15,18H,4,6,12-14H2,1-2H3,(H,27,32).

What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide?

N-[(2,3-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,3-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 20907112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).