2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C16H23N3O4S2 — CID 67411045

IUPAC2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNCC2CCCO2)n1
InChIInChI=1S/C16H23N3O4S2/c20-14-4-3-11(8-17-9-12-2-1-6-23-12)19(14)5-7-24-16-18-13(10-25-16)15(21)22/h10-12,17H,1-9H2,(H,21,22)/t11-,12?/m1/s1
InChIKeyBKPDEOBHXORGHZ-JHJMLUEUSA-N
MW385.51 g/mol
LogP1.69
Rot. Bonds9

About 2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67411045) has the molecular formula C16H23N3O4S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67411045
Molecular FormulaC16H23N3O4S2
Molecular Weight385.51 g/mol
Exact Mass385.11
IUPAC Name2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNCC2CCCO2)n1
InChIInChI=1S/C16H23N3O4S2/c20-14-4-3-11(8-17-9-12-2-1-6-23-12)19(14)5-7-24-16-18-13(10-25-16)15(21)22/h10-12,17H,1-9H2,(H,21,22)/t11-,12?/m1/s1
InChIKeyBKPDEOBHXORGHZ-JHJMLUEUSA-N
XLogP1.69
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[2-[(5R)-2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67409652
2-[2-[2-Oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77286858
2-[2-[(2R)-2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 87389630
2-[2-[2-[(2-Fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 91347662
undecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
CID 11649716
2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 15984585
2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 59216725
butyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
CID 59752156
butyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
CID 67082717
2-[2-[(2R)-2-[[2-methoxyethyl(methyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67409515
2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67409742
2-[2-[(2R)-2-[[ethyl(propyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67409743

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67411045) is 2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNCC2CCCO2)n1.
What is the InChIKey of 2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BKPDEOBHXORGHZ-JHJMLUEUSA-N. The full InChI is InChI=1S/C16H23N3O4S2/c20-14-4-3-11(8-17-9-12-2-1-6-23-12)19(14)5-7-24-16-18-13(10-25-16)15(21)22/h10-12,17H,1-9H2,(H,21,22)/t11-,12?/m1/s1.
What are the key properties of 2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 385.51 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67411045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).