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

IUPAC2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)C(NC1CCNCC1)[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=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
InChIKeyVQJZAGNTHMCVOL-IURRXHLWSA-N
MW456.59 g/mol
LogP1.20
Rot. Bonds10

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 Name2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67412439
Molecular FormulaC19H28N4O5S2
Molecular Weight456.59 g/mol
Exact Mass456.15
IUPAC Name2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)C(NC1CCNCC1)[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=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
InChIKeyVQJZAGNTHMCVOL-IURRXHLWSA-N
XLogP1.20
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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).