(2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C20H20F3N5O3S — CID 167432467

IUPAC(2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc2c(c1)C(C)(C(F)(F)F)NC2=O
InChIInChI=1S/C20H20F3N5O3S/c1-9-14(32-17(25-9)26-18(31)28-7-3-4-13(28)15(24)29)10-5-6-11-12(8-10)19(2,20(21,22)23)27-16(11)30/h5-6,8,13H,3-4,7H2,1-2H3,(H2,24,29)(H,27,30)(H,25,26,31)/t13-,19?/m0/s1
InChIKeyNXSRJHUGFMDVJM-YTJLLHSVSA-N
MW467.47 g/mol
LogP3.12
Rot. Bonds3

About (2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

(2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 167432467) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is (2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID167432467
Molecular FormulaC20H20F3N5O3S
Molecular Weight467.47 g/mol
Exact Mass467.12
IUPAC Name(2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc2c(c1)C(C)(C(F)(F)F)NC2=O
InChIInChI=1S/C20H20F3N5O3S/c1-9-14(32-17(25-9)26-18(31)28-7-3-4-13(28)15(24)29)10-5-6-11-12(8-10)19(2,20(21,22)23)27-16(11)30/h5-6,8,13H,3-4,7H2,1-2H3,(H2,24,29)(H,27,30)(H,25,26,31)/t13-,19?/m0/s1
InChIKeyNXSRJHUGFMDVJM-YTJLLHSVSA-N
XLogP3.12
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 175483185
1-N-[4-methyl-5-[2-(1,1,1,2-tetrafluoropropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 146697209
(2S)-1-N-[5-(6-cyclopropylpyrazin-2-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293765
(2S)-1-N-[4-methyl-5-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 166064120
2-carbamothioyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 171535071
(2S)-1-N-[5-[2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293648
(2S)-1-N-[5-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 134149428
(2S)-1-N-[5-[2-(diethylamino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293740
tert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate
CID 87536482
(2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293680
(2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide
CID 163660480
3,3-dimethyl-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 75306311

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 167432467) is (2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc2c(c1)C(C)(C(F)(F)F)NC2=O.
What is the InChIKey of (2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is NXSRJHUGFMDVJM-YTJLLHSVSA-N. The full InChI is InChI=1S/C20H20F3N5O3S/c1-9-14(32-17(25-9)26-18(31)28-7-3-4-13(28)15(24)29)10-5-6-11-12(8-10)19(2,20(21,22)23)27-16(11)30/h5-6,8,13H,3-4,7H2,1-2H3,(H2,24,29)(H,27,30)(H,25,26,31)/t13-,19?/m0/s1.
What are the key properties of (2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 467.47 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 167432467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).