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

C25H28ClN5O3S — CID 92871838

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

5-[(4-chlorophenoxy)methyl]-N-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92871838) has the molecular formula C25H28ClN5O3S and a molecular weight of 514.05 g/mol. Its IUPAC name is 5-[(4-chlorophenoxy)methyl]-N-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chlorophenoxy)methyl]-N-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92871838
• Molecular Formula: C25H28ClN5O3S
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.16
• IUPAC Name: 5-[(4-chlorophenoxy)methyl]-N-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: C[C@H]1CCCCN1CCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccc(Cl)cc3)s2)c1
• InChI: InChI=1S/C25H28ClN5O3S/c1-17-5-2-3-13-31(17)14-12-27-23(32)18-6-4-7-20(15-18)28-24(33)25-30-29-22(35-25)16-34-21-10-8-19(26)9-11-21/h4,6-11,15,17H,2-3,5,12-14,16H2,1H3,(H,27,32)(H,28,33)/t17-/m0/s1
• InChIKey: KTKACLMHWUTPGK-KRWDZBQOSA-N
• XLogP: 4.63
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(4-chlorophenoxy)methyl]-N-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 92871838) is 5-[(4-chlorophenoxy)methyl]-N-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for 5-[(4-chlorophenoxy)methyl]-N-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is C[C@H]1CCCCN1CCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccc(Cl)cc3)s2)c1.

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

The InChIKey is KTKACLMHWUTPGK-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28ClN5O3S/c1-17-5-2-3-13-31(17)14-12-27-23(32)18-6-4-7-20(15-18)28-24(33)25-30-29-22(35-25)16-34-21-10-8-19(26)9-11-21/h4,6-11,15,17H,2-3,5,12-14,16H2,1H3,(H,27,32)(H,28,33)/t17-/m0/s1.

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

5-[(4-chlorophenoxy)methyl]-N-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 514.05 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenoxy)methyl]-N-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92871838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).