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

C17H25N3O3S2 — CID 67410872

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

2-[2-[(2R)-2-[(3-methylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67410872) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(3-methylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(2R)-2-[(3-methylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 67410872
• Molecular Formula: C17H25N3O3S2
• Molecular Weight: 383.54 g/mol
• Exact Mass: 383.13
• IUPAC Name: 2-[2-[(2R)-2-[(3-methylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC1CCCN(C[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)C1
• InChI: InChI=1S/C17H25N3O3S2/c1-12-3-2-6-19(9-12)10-13-4-5-15(21)20(13)7-8-24-17-18-14(11-25-17)16(22)23/h11-13H,2-10H2,1H3,(H,22,23)/t12?,13-/m1/s1
• InChIKey: SCSPXMRIAOEEOF-ZGTCLIOFSA-N
• XLogP: 2.66
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.54
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(2R)-2-[(3-methylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67410872) is 2-[2-[(2R)-2-[(3-methylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[2-[(2R)-2-[(3-methylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC1CCCN(C[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)C1.

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

The InChIKey is SCSPXMRIAOEEOF-ZGTCLIOFSA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-12-3-2-6-19(9-12)10-13-4-5-15(21)20(13)7-8-24-17-18-14(11-25-17)16(22)23/h11-13H,2-10H2,1H3,(H,22,23)/t12?,13-/m1/s1.

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

2-[2-[(2R)-2-[(3-methylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 383.54 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R)-2-[(3-methylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67410872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).