(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide

C22H26N4O4S — CID 99879009

About (3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide

(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide (PubChem CID 99879009) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is (3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
• PubChem CID: 99879009
• Molecular Formula: C22H26N4O4S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.17
• IUPAC Name: (3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
• SMILES: COc1ccc(CNC(=O)N2CCC[C@@H](Cc3nc(-c4ccsc4)no3)C2)cc1OC
• InChI: InChI=1S/C22H26N4O4S/c1-28-18-6-5-15(10-19(18)29-2)12-23-22(27)26-8-3-4-16(13-26)11-20-24-21(25-30-20)17-7-9-31-14-17/h5-7,9-10,14,16H,3-4,8,11-13H2,1-2H3,(H,23,27)/t16-/m0/s1
• InChIKey: RICWGIABFIWMRN-INIZCTEOSA-N
• XLogP: 3.98
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide?

The IUPAC name of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide (CID 99879009) is (3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide?

The canonical SMILES for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide is COc1ccc(CNC(=O)N2CCC[C@@H](Cc3nc(-c4ccsc4)no3)C2)cc1OC.

What is the InChIKey of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide?

The InChIKey is RICWGIABFIWMRN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-28-18-6-5-15(10-19(18)29-2)12-23-22(27)26-8-3-4-16(13-26)11-20-24-21(25-30-20)17-7-9-31-14-17/h5-7,9-10,14,16H,3-4,8,11-13H2,1-2H3,(H,23,27)/t16-/m0/s1.

What are the key properties of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide?

(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 99879009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).