(3R,9bS)-5-oxo-N-pyridin-3-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C16H13N3O2S — CID 41063357

IUPAC(3R,9bS)-5-oxo-N-pyridin-3-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESO=C(Nc1cccnc1)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12
InChIInChI=1S/C16H13N3O2S/c20-14(18-10-4-3-7-17-8-10)13-9-22-16-12-6-2-1-5-11(12)15(21)19(13)16/h1-8,13,16H,9H2,(H,18,20)/t13-,16-/m0/s1
InChIKeyRKICJOIZJNKKNQ-BBRMVZONSA-N
MW311.37 g/mol
LogP2.29
Rot. Bonds2

About (3R,9bS)-5-oxo-N-pyridin-3-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bS)-5-oxo-N-pyridin-3-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 41063357) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is (3R,9bS)-5-oxo-N-pyridin-3-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bS)-5-oxo-N-pyridin-3-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID41063357
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name(3R,9bS)-5-oxo-N-pyridin-3-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESO=C(Nc1cccnc1)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12
InChIInChI=1S/C16H13N3O2S/c20-14(18-10-4-3-7-17-8-10)13-9-22-16-12-6-2-1-5-11(12)15(21)19(13)16/h1-8,13,16H,9H2,(H,18,20)/t13-,16-/m0/s1
InChIKeyRKICJOIZJNKKNQ-BBRMVZONSA-N
XLogP2.29
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxyphenyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 45370833
(3R,9bS)-5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7720982
5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3765433
(2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid
CID 7094326
N-benzyl-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3810123
(3R,9bS)-N-morpholin-4-yl-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 6578144
(3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7740201
(3R,9bS)-N-[(2R)-butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7735025
(2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylbutanoic acid
CID 7096227
(3R,9bR)-N-(3-methylbutyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7734774
5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3531897
(2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid
CID 7094915

Frequently Asked Questions

What is the IUPAC name of (3R,9bS)-5-oxo-N-pyridin-3-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bS)-5-oxo-N-pyridin-3-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 41063357) is (3R,9bS)-5-oxo-N-pyridin-3-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bS)-5-oxo-N-pyridin-3-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bS)-5-oxo-N-pyridin-3-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is O=C(Nc1cccnc1)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12.
What is the InChIKey of (3R,9bS)-5-oxo-N-pyridin-3-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is RKICJOIZJNKKNQ-BBRMVZONSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-14(18-10-4-3-7-17-8-10)13-9-22-16-12-6-2-1-5-11(12)15(21)19(13)16/h1-8,13,16H,9H2,(H,18,20)/t13-,16-/m0/s1.
What are the key properties of (3R,9bS)-5-oxo-N-pyridin-3-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bS)-5-oxo-N-pyridin-3-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 311.37 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bS)-5-oxo-N-pyridin-3-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 41063357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).