(2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C16H16N4O2S — CID 95342420

IUPAC(2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C1NCc2ccc(NC(=O)[C@@H]3CCCN3c3nccs3)cc21
InChIInChI=1S/C16H16N4O2S/c21-14-12-8-11(4-3-10(12)9-18-14)19-15(22)13-2-1-6-20(13)16-17-5-7-23-16/h3-5,7-8,13H,1-2,6,9H2,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKeyQGNWRIQWBFMMEI-ZDUSSCGKSA-N
MW328.40 g/mol
LogP1.99
Rot. Bonds3

About (2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

(2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 95342420) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is (2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID95342420
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name(2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C1NCc2ccc(NC(=O)[C@@H]3CCCN3c3nccs3)cc21
InChIInChI=1S/C16H16N4O2S/c21-14-12-8-11(4-3-10(12)9-18-14)19-15(22)13-2-1-6-20(13)16-17-5-7-23-16/h3-5,7-8,13H,1-2,6,9H2,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKeyQGNWRIQWBFMMEI-ZDUSSCGKSA-N
XLogP1.99
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 95342420) is (2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C1NCc2ccc(NC(=O)[C@@H]3CCCN3c3nccs3)cc21.
What is the InChIKey of (2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is QGNWRIQWBFMMEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N4O2S/c21-14-12-8-11(4-3-10(12)9-18-14)19-15(22)13-2-1-6-20(13)16-17-5-7-23-16/h3-5,7-8,13H,1-2,6,9H2,(H,18,21)(H,19,22)/t13-/m0/s1.
What are the key properties of (2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 328.40 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 95342420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).