(3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C21H22N2O2S — CID 7093032

IUPAC(3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21
InChIInChI=1S/C21H22N2O2S/c1-14(11-12-15-7-3-2-4-8-15)22-19(24)18-13-26-21-17-10-6-5-9-16(17)20(25)23(18)21/h2-10,14,18,21H,11-13H2,1H3,(H,22,24)/t14-,18-,21+/m0/s1
InChIKeyMVBCVRHOBTTXBF-DHUIEDIVSA-N
MW366.49 g/mol
LogP3.39
Rot. Bonds5

About (3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 7093032) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is (3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID7093032
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name(3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21
InChIInChI=1S/C21H22N2O2S/c1-14(11-12-15-7-3-2-4-8-15)22-19(24)18-13-26-21-17-10-6-5-9-16(17)20(25)23(18)21/h2-10,14,18,21H,11-13H2,1H3,(H,22,24)/t14-,18-,21+/m0/s1
InChIKeyMVBCVRHOBTTXBF-DHUIEDIVSA-N
XLogP3.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,9bR)-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093033
(3R,9bS)-N-[(2R)-butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7735025
(3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40916144
(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
(3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7740201
(2S)-2-[[(3R,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 7094166
(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
(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
N-benzyl-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3810123
N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4837921

Frequently Asked Questions

What is the IUPAC name of (3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 7093032) is (3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21.
What is the InChIKey of (3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is MVBCVRHOBTTXBF-DHUIEDIVSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-14(11-12-15-7-3-2-4-8-15)22-19(24)18-13-26-21-17-10-6-5-9-16(17)20(25)23(18)21/h2-10,14,18,21H,11-13H2,1H3,(H,22,24)/t14-,18-,21+/m0/s1.
What are the key properties of (3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 7093032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).