1-benzoyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

C22H28N4O2S — CID 112813953

About 1-benzoyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

1-benzoyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 112813953) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-benzoyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-benzoyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 112813953
• Molecular Formula: C22H28N4O2S
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.19
• IUPAC Name: 1-benzoyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC1CCN(Cc2csc(NC(=O)C3CCCN3C(=O)c3ccccc3)n2)CC1
• InChI: InChI=1S/C22H28N4O2S/c1-16-9-12-25(13-10-16)14-18-15-29-22(23-18)24-20(27)19-8-5-11-26(19)21(28)17-6-3-2-4-7-17/h2-4,6-7,15-16,19H,5,8-14H2,1H3,(H,23,24,27)
• InChIKey: ZAEGFOOOQORDJQ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-benzoyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 112813953) is 1-benzoyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-benzoyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-benzoyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is CC1CCN(Cc2csc(NC(=O)C3CCCN3C(=O)c3ccccc3)n2)CC1.

What is the InChIKey of 1-benzoyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is ZAEGFOOOQORDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-16-9-12-25(13-10-16)14-18-15-29-22(23-18)24-20(27)19-8-5-11-26(19)21(28)17-6-3-2-4-7-17/h2-4,6-7,15-16,19H,5,8-14H2,1H3,(H,23,24,27).

What are the key properties of 1-benzoyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

1-benzoyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzoyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 112813953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).