2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide

C22H23N3O3S — CID 2119716

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1cc(C)c(-c2csc(NC(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)n2)c(C)c1
InChIInChI=1S/C22H23N3O3S/c1-12-8-13(2)19(14(3)9-12)17-11-29-22(23-17)24-18(26)10-25-20(27)15-6-4-5-7-16(15)21(25)28/h4-5,8-9,11,15-16H,6-7,10H2,1-3H3,(H,23,24,26)/t15-,16-/m1/s1
InChIKeyJOXYTERZODNJJM-HZPDHXFCSA-N
MW409.51 g/mol
LogP3.63
Rot. Bonds4

About 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 2119716) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID2119716
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1cc(C)c(-c2csc(NC(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)n2)c(C)c1
InChIInChI=1S/C22H23N3O3S/c1-12-8-13(2)19(14(3)9-12)17-11-29-22(23-17)24-18(26)10-25-20(27)15-6-4-5-7-16(15)21(25)28/h4-5,8-9,11,15-16H,6-7,10H2,1-3H3,(H,23,24,26)/t15-,16-/m1/s1
InChIKeyJOXYTERZODNJJM-HZPDHXFCSA-N
XLogP3.63
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2119714
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2092148
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 4682616
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 2090365
2-piperidin-1-yl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 24593582
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 98384975
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(5-chloro-1-benzofuran-2-yl)-1,3-thiazol-2-yl]acetamide
CID 51513875
2-(4-methylphenyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 43951110
2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 24568991
2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 39013196
2-(4-fluorophenyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 7597175
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 8748330

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide (CID 2119716) is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide is Cc1cc(C)c(-c2csc(NC(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)n2)c(C)c1.
What is the InChIKey of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is JOXYTERZODNJJM-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-12-8-13(2)19(14(3)9-12)17-11-29-22(23-17)24-18(26)10-25-20(27)15-6-4-5-7-16(15)21(25)28/h4-5,8-9,11,15-16H,6-7,10H2,1-3H3,(H,23,24,26)/t15-,16-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide?
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 409.51 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 2119716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).