3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide

C22H23N3O5S — CID 51629679

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCOc1ccc(-c2csc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)n2)cc1OC
InChIInChI=1S/C22H23N3O5S/c1-29-17-8-7-13(11-18(17)30-2)16-12-31-22(23-16)24-19(26)9-10-25-20(27)14-5-3-4-6-15(14)21(25)28/h3-4,7-8,11-12,14-15H,5-6,9-10H2,1-2H3,(H,23,24,26)/t14-,15-/m1/s1
InChIKeyFKNZFEVPUUUAJW-HUUCEWRRSA-N
MW441.51 g/mol
LogP3.11
Rot. Bonds7

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 51629679) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID51629679
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCOc1ccc(-c2csc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)n2)cc1OC
InChIInChI=1S/C22H23N3O5S/c1-29-17-8-7-13(11-18(17)30-2)16-12-31-22(23-16)24-19(26)9-10-25-20(27)14-5-3-4-6-15(14)21(25)28/h3-4,7-8,11-12,14-15H,5-6,9-10H2,1-2H3,(H,23,24,26)/t14-,15-/m1/s1
InChIKeyFKNZFEVPUUUAJW-HUUCEWRRSA-N
XLogP3.11
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 8912412
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
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-(cyclopropylmethylamino)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 119676830
4-amino-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 92944336
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
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 8912384
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 8912402
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide
CID 8917741
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-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 17321933

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 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) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide is COc1ccc(-c2csc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)n2)cc1OC.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is FKNZFEVPUUUAJW-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-29-17-8-7-13(11-18(17)30-2)16-12-31-22(23-16)24-19(26)9-10-25-20(27)14-5-3-4-6-15(14)21(25)28/h3-4,7-8,11-12,14-15H,5-6,9-10H2,1-2H3,(H,23,24,26)/t14-,15-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 441.51 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 51629679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).