(3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C20H19FN2O2S — CID 7722615

IUPAC(3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H19FN2O2S/c1-20(2)16(17(24)22-11-12-7-9-13(21)10-8-12)23-18(25)14-5-3-4-6-15(14)19(23)26-20/h3-10,16,19H,11H2,1-2H3,(H,22,24)/t16-,19+/m1/s1
InChIKeyUVXKWQJCIGDOOH-APWZRJJASA-N
MW370.45 g/mol
LogP3.49
Rot. Bonds3

About (3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 7722615) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is (3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID7722615
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Name(3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H19FN2O2S/c1-20(2)16(17(24)22-11-12-7-9-13(21)10-8-12)23-18(25)14-5-3-4-6-15(14)19(23)26-20/h3-10,16,19H,11H2,1-2H3,(H,22,24)/t16-,19+/m1/s1
InChIKeyUVXKWQJCIGDOOH-APWZRJJASA-N
XLogP3.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4588285
(3R,9bR)-N-[(4-chlorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7722937
(3R,9bR)-N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40962855
N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3826455
2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3814050
(3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 2013184
(3R,9bS)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853384
(3R,9bS)-2,2-dimethyl-N-[(2S)-4-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40826463
N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4970576
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3721389
(3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 92506690
2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 71710444

Frequently Asked Questions

What is the IUPAC name of (3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 7722615) is (3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is UVXKWQJCIGDOOH-APWZRJJASA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-20(2)16(17(24)22-11-12-7-9-13(21)10-8-12)23-18(25)14-5-3-4-6-15(14)19(23)26-20/h3-10,16,19H,11H2,1-2H3,(H,22,24)/t16-,19+/m1/s1.
What are the key properties of (3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 7722615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).