2-[2-[(2R)-2-[(4-benzylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C23H29N3O3S2 — CID 67410888

About 2-[2-[(2R)-2-[(4-benzylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[(4-benzylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67410888) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(4-benzylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(2R)-2-[(4-benzylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 67410888
• Molecular Formula: C23H29N3O3S2
• Molecular Weight: 459.64 g/mol
• Exact Mass: 459.17
• IUPAC Name: 2-[2-[(2R)-2-[(4-benzylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CN2CCC(Cc3ccccc3)CC2)n1
• InChI: InChI=1S/C23H29N3O3S2/c27-21-7-6-19(26(21)12-13-30-23-24-20(16-31-23)22(28)29)15-25-10-8-18(9-11-25)14-17-4-2-1-3-5-17/h1-5,16,18-19H,6-15H2,(H,28,29)/t19-/m1/s1
• InChIKey: WJLVLWZKFPVLOG-LJQANCHMSA-N
• XLogP: 3.88
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.64
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[(4-benzylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[(2R)-2-[(4-benzylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67410888) is 2-[2-[(2R)-2-[(4-benzylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[(2R)-2-[(4-benzylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[(2R)-2-[(4-benzylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CN2CCC(Cc3ccccc3)CC2)n1.

What is the InChIKey of 2-[2-[(2R)-2-[(4-benzylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is WJLVLWZKFPVLOG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c27-21-7-6-19(26(21)12-13-30-23-24-20(16-31-23)22(28)29)15-25-10-8-18(9-11-25)14-17-4-2-1-3-5-17/h1-5,16,18-19H,6-15H2,(H,28,29)/t19-/m1/s1.

What are the key properties of 2-[2-[(2R)-2-[(4-benzylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

2-[2-[(2R)-2-[(4-benzylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 459.64 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R)-2-[(4-benzylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67410888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).