2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C19H28N4O5S2 — CID 67412439

About 2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67412439) has the molecular formula C19H28N4O5S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 67412439
• Molecular Formula: C19H28N4O5S2
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.15
• IUPAC Name: 2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCOC(=O)C(NC1CCNCC1)[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
• InChI: InChI=1S/C19H28N4O5S2/c1-2-28-18(27)16(21-12-5-7-20-8-6-12)14-3-4-15(24)23(14)9-10-29-19-22-13(11-30-19)17(25)26/h11-12,14,16,20-21H,2-10H2,1H3,(H,25,26)/t14-,16?/m1/s1
• InChIKey: VQJZAGNTHMCVOL-IURRXHLWSA-N
• XLogP: 1.20
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67412439) is 2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCOC(=O)C(NC1CCNCC1)[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1.

What is the InChIKey of 2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is VQJZAGNTHMCVOL-IURRXHLWSA-N. The full InChI is InChI=1S/C19H28N4O5S2/c1-2-28-18(27)16(21-12-5-7-20-8-6-12)14-3-4-15(24)23(14)9-10-29-19-22-13(11-30-19)17(25)26/h11-12,14,16,20-21H,2-10H2,1H3,(H,25,26)/t14-,16?/m1/s1.

What are the key properties of 2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 456.59 g/mol, XLogP of 1.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67412439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).