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

C20H18BrN3O4S — CID 98384975

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)n2)cc1Br
InChIInChI=1S/C20H18BrN3O4S/c1-28-16-7-6-11(8-14(16)21)15-10-29-20(22-15)23-17(25)9-24-18(26)12-4-2-3-5-13(12)19(24)27/h2-3,6-8,10,12-13H,4-5,9H2,1H3,(H,22,23,25)/t12-,13-/m0/s1
InChIKeyBUSXNVKEIUZFPX-STQMWFEESA-N
MW476.35 g/mol
LogP3.47
Rot. Bonds5

About 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

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 (PubChem CID 98384975) has the molecular formula C20H18BrN3O4S and a molecular weight of 476.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID98384975
Molecular FormulaC20H18BrN3O4S
Molecular Weight476.35 g/mol
Exact Mass475.02
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)n2)cc1Br
InChIInChI=1S/C20H18BrN3O4S/c1-28-16-7-6-11(8-14(16)21)15-10-29-20(22-15)23-17(25)9-24-18(26)12-4-2-3-5-13(12)19(24)27/h2-3,6-8,10,12-13H,4-5,9H2,1H3,(H,22,23,25)/t12-,13-/m0/s1
InChIKeyBUSXNVKEIUZFPX-STQMWFEESA-N
XLogP3.47
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 4682616
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 51629679
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-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 1391807
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
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
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-[(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
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 43077790
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide
CID 5230077
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 16549914
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 1395837

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2csc(NC(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)n2)cc1Br.
What is the InChIKey of 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?
The InChIKey is BUSXNVKEIUZFPX-STQMWFEESA-N. The full InChI is InChI=1S/C20H18BrN3O4S/c1-28-16-7-6-11(8-14(16)21)15-10-29-20(22-15)23-17(25)9-24-18(26)12-4-2-3-5-13(12)19(24)27/h2-3,6-8,10,12-13H,4-5,9H2,1H3,(H,22,23,25)/t12-,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 476.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98384975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).