N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C20H24N4O3S2 — CID 164810415

IUPACN-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILES[H]N=[S@@](C)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C20H24N4O3S2/c1-10-18(28-20(22-10)23-12(3)25)14-7-15-9-24(11(2)13-5-6-13)19(26)17(15)16(8-14)29(4,21)27/h7-8,11,13,21H,5-6,9H2,1-4H3,(H,22,23,25)/t11-,29-/m0/s1
InChIKeyPWLXAZVLPSURJZ-IFHZELBCSA-N
MW432.57 g/mol
LogP3.87
Rot. Bonds5

About N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 164810415) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID164810415
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC NameN-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILES[H]N=[S@@](C)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C20H24N4O3S2/c1-10-18(28-20(22-10)23-12(3)25)14-7-15-9-24(11(2)13-5-6-13)19(26)17(15)16(8-14)29(4,21)27/h7-8,11,13,21H,5-6,9H2,1-4H3,(H,22,23,25)/t11-,29-/m0/s1
InChIKeyPWLXAZVLPSURJZ-IFHZELBCSA-N
XLogP3.87
TPSA103.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propan-2-ylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 154982973
N-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 134163708
N-[5-[2-(1-cyclopropylethyl)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155124981
N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155194220
N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155194042
N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 164810418
N-[5-[2-(1-cyclopropylethyl)-7-ethylsulfanyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155194287
N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155124984
N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155124967
5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
CID 134367447
2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
CID 158728279
N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 164810419

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 164810415) is N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is [H]N=[S@@](C)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is PWLXAZVLPSURJZ-IFHZELBCSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-10-18(28-20(22-10)23-12(3)25)14-7-15-9-24(11(2)13-5-6-13)19(26)17(15)16(8-14)29(4,21)27/h7-8,11,13,21H,5-6,9H2,1-4H3,(H,22,23,25)/t11-,29-/m0/s1.
What are the key properties of N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 432.57 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 164810415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).