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

C22H22FN3O3S — CID 41074138

IUPAC(3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21)C(=O)NCCc1ccccc1F
InChIInChI=1S/C22H22FN3O3S/c1-13(19(27)24-11-10-14-6-2-5-9-17(14)23)25-20(28)18-12-30-22-16-8-4-3-7-15(16)21(29)26(18)22/h2-9,13,18,22H,10-12H2,1H3,(H,24,27)(H,25,28)/t13-,18-,22+/m0/s1
InChIKeyONCSEGNCWWQTKI-KVYZTJHFSA-N
MW427.50 g/mol
LogP2.26
Rot. Bonds6

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

(3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 41074138) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is (3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID41074138
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name(3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21)C(=O)NCCc1ccccc1F
InChIInChI=1S/C22H22FN3O3S/c1-13(19(27)24-11-10-14-6-2-5-9-17(14)23)25-20(28)18-12-30-22-16-8-4-3-7-15(16)21(29)26(18)22/h2-9,13,18,22H,10-12H2,1H3,(H,24,27)(H,25,28)/t13-,18-,22+/m0/s1
InChIKeyONCSEGNCWWQTKI-KVYZTJHFSA-N
XLogP2.26
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide with MolForge

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Related Compounds

(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)-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,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,9bR)-N-(3-methylbutyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7734774
4-amino-4-oxo-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid
CID 4964354
(3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7740201
4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid
CID 4966110
(3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7092993
(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-[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
(2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoate
CID 7094914
(2S,3R)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylpentanoate
CID 7095063

Frequently Asked Questions

What is the IUPAC name of (3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 41074138) is (3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is C[C@H](NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21)C(=O)NCCc1ccccc1F.
What is the InChIKey of (3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is ONCSEGNCWWQTKI-KVYZTJHFSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-13(19(27)24-11-10-14-6-2-5-9-17(14)23)25-20(28)18-12-30-22-16-8-4-3-7-15(16)21(29)26(18)22/h2-9,13,18,22H,10-12H2,1H3,(H,24,27)(H,25,28)/t13-,18-,22+/m0/s1.
What are the key properties of (3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 41074138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).