N-[(2,5-dimethoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C22H29N5O4S — CID 20958380

About N-[(2,5-dimethoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

N-[(2,5-dimethoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 20958380) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2,5-dimethoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 20958380
• Molecular Formula: C22H29N5O4S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.19
• IUPAC Name: N-[(2,5-dimethoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• SMILES: COc1ccc(OC)c(CNC(=O)C2CCN(c3nnc(N4CCCCC4=O)s3)CC2)c1
• InChI: InChI=1S/C22H29N5O4S/c1-30-17-6-7-18(31-2)16(13-17)14-23-20(29)15-8-11-26(12-9-15)21-24-25-22(32-21)27-10-4-3-5-19(27)28/h6-7,13,15H,3-5,8-12,14H2,1-2H3,(H,23,29)
• InChIKey: UNUIYNSKQZKZGM-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 20958380) is N-[(2,5-dimethoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

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

The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is COc1ccc(OC)c(CNC(=O)C2CCN(c3nnc(N4CCCCC4=O)s3)CC2)c1.

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

The InChIKey is UNUIYNSKQZKZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-30-17-6-7-18(31-2)16(13-17)14-23-20(29)15-8-11-26(12-9-15)21-24-25-22(32-21)27-10-4-3-5-19(27)28/h6-7,13,15H,3-5,8-12,14H2,1-2H3,(H,23,29).

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

N-[(2,5-dimethoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,5-dimethoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 20958380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).