5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide

C25H28FN5O3S — CID 92872154

About 5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide

5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92872154) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is 5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92872154
• Molecular Formula: C25H28FN5O3S
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.19
• IUPAC Name: 5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: C[C@H]1CCCCN1CCNC(=O)c1ccc(NC(=O)c2nnc(COc3ccc(F)cc3)s2)cc1
• InChI: InChI=1S/C25H28FN5O3S/c1-17-4-2-3-14-31(17)15-13-27-23(32)18-5-9-20(10-6-18)28-24(33)25-30-29-22(35-25)16-34-21-11-7-19(26)8-12-21/h5-12,17H,2-4,13-16H2,1H3,(H,27,32)(H,28,33)/t17-/m0/s1
• InChIKey: PQPOBBNQENPJEZ-KRWDZBQOSA-N
• XLogP: 4.11
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 92872154) is 5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is C[C@H]1CCCCN1CCNC(=O)c1ccc(NC(=O)c2nnc(COc3ccc(F)cc3)s2)cc1.

What is the InChIKey of 5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is PQPOBBNQENPJEZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-17-4-2-3-14-31(17)15-13-27-23(32)18-5-9-20(10-6-18)28-24(33)25-30-29-22(35-25)16-34-21-11-7-19(26)8-12-21/h5-12,17H,2-4,13-16H2,1H3,(H,27,32)(H,28,33)/t17-/m0/s1.

What are the key properties of 5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?

5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92872154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).