1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid

C20H23N3O5S — CID 4910129

IUPAC1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid
SMILESCC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H23N3O5S/c1-11(17(25)22-8-6-12(7-9-22)20(27)28)21-16(24)15-10-29-19-14-5-3-2-4-13(14)18(26)23(15)19/h2-5,11-12,15,19H,6-10H2,1H3,(H,21,24)(H,27,28)
InChIKeyRGQPFCMFFZBAIW-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.08
Rot. Bonds4

About 1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid

1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid (PubChem CID 4910129) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid
PubChem CID4910129
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid
SMILESCC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H23N3O5S/c1-11(17(25)22-8-6-12(7-9-22)20(27)28)21-16(24)15-10-29-19-14-5-3-2-4-13(14)18(26)23(15)19/h2-5,11-12,15,19H,6-10H2,1H3,(H,21,24)(H,27,28)
InChIKeyRGQPFCMFFZBAIW-UHFFFAOYSA-N
XLogP1.08
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid (CID 4910129) is 1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid is CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid?
The InChIKey is RGQPFCMFFZBAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-11(17(25)22-8-6-12(7-9-22)20(27)28)21-16(24)15-10-29-19-14-5-3-2-4-13(14)18(26)23(15)19/h2-5,11-12,15,19H,6-10H2,1H3,(H,21,24)(H,27,28).
What are the key properties of 1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid?
1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 417.49 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4910129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).