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

C20H23N3O3S2 — CID 155194220

IUPACN-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc3c(c([S@](C)=O)c2)C(=O)N(C(C)C2CC2)C3)s1
InChIInChI=1S/C20H23N3O3S2/c1-10-18(27-20(21-10)22-12(3)24)14-7-15-9-23(11(2)13-5-6-13)19(25)17(15)16(8-14)28(4)26/h7-8,11,13H,5-6,9H2,1-4H3,(H,21,22,24)/t11?,28-/m0/s1
InChIKeyYFFJMYUVIYEIHG-KKXQYVGXSA-N
MW417.56 g/mol
LogP3.57
Rot. Bonds5

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

N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 155194220) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID155194220
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC NameN-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc3c(c([S@](C)=O)c2)C(=O)N(C(C)C2CC2)C3)s1
InChIInChI=1S/C20H23N3O3S2/c1-10-18(27-20(21-10)22-12(3)24)14-7-15-9-23(11(2)13-5-6-13)19(25)17(15)16(8-14)28(4)26/h7-8,11,13H,5-6,9H2,1-4H3,(H,21,22,24)/t11?,28-/m0/s1
InChIKeyYFFJMYUVIYEIHG-KKXQYVGXSA-N
XLogP3.57
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide
CID 155194100
N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide
CID 155194007
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-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 164810415
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-(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-(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)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155124981
N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155124984
6-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-N-methyl-3-oxo-1H-pyrrolo[3,4-c]pyridine-4-carboxamide
CID 155193989
N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155124967

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 155194220) is N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2cc3c(c([S@](C)=O)c2)C(=O)N(C(C)C2CC2)C3)s1.
What is the InChIKey of N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is YFFJMYUVIYEIHG-KKXQYVGXSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-10-18(27-20(21-10)22-12(3)24)14-7-15-9-23(11(2)13-5-6-13)19(25)17(15)16(8-14)28(4)26/h7-8,11,13H,5-6,9H2,1-4H3,(H,21,22,24)/t11?,28-/m0/s1.
What are the key properties of N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 417.56 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 155194220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).