5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide

C20H27N5O2S — CID 92871048

About 5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide

5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92871048) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92871048
• Molecular Formula: C20H27N5O2S
• Molecular Weight: 401.54 g/mol
• Exact Mass: 401.19
• IUPAC Name: 5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1nnc(C(=O)Nc2cccc(C(=O)NCCCN3CCCC[C@H]3C)c2)s1
• InChI: InChI=1S/C20H27N5O2S/c1-14-7-3-4-11-25(14)12-6-10-21-18(26)16-8-5-9-17(13-16)22-19(27)20-24-23-15(2)28-20/h5,8-9,13-14H,3-4,6-7,10-12H2,1-2H3,(H,21,26)(H,22,27)/t14-/m1/s1
• InChIKey: IEXIAUCNMPXZNB-CQSZACIVSA-N
• XLogP: 3.09
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.54
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 92871048) is 5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for 5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is Cc1nnc(C(=O)Nc2cccc(C(=O)NCCCN3CCCC[C@H]3C)c2)s1.

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

The InChIKey is IEXIAUCNMPXZNB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-14-7-3-4-11-25(14)12-6-10-21-18(26)16-8-5-9-17(13-16)22-19(27)20-24-23-15(2)28-20/h5,8-9,13-14H,3-4,6-7,10-12H2,1-2H3,(H,21,26)(H,22,27)/t14-/m1/s1.

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

5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 401.54 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92871048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).