(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

C21H21N3O4S — CID 6590995

IUPAC(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCOc1ccc(-c2csc(NC(=O)[C@H](C)N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)n2)cc1
InChIInChI=1S/C21H21N3O4S/c1-12(24-19(26)15-5-3-4-6-16(15)20(24)27)18(25)23-21-22-17(11-29-21)13-7-9-14(28-2)10-8-13/h3-4,7-12,15-16H,5-6H2,1-2H3,(H,22,23,25)/t12-,15-,16-/m0/s1
InChIKeyDDTIOBQNZLCVIC-RCBQFDQVSA-N
MW411.48 g/mol
LogP3.10
Rot. Bonds5

About (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 6590995) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID6590995
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCOc1ccc(-c2csc(NC(=O)[C@H](C)N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)n2)cc1
InChIInChI=1S/C21H21N3O4S/c1-12(24-19(26)15-5-3-4-6-16(15)20(24)27)18(25)23-21-22-17(11-29-21)13-7-9-14(28-2)10-8-13/h3-4,7-12,15-16H,5-6H2,1-2H3,(H,22,23,25)/t12-,15-,16-/m0/s1
InChIKeyDDTIOBQNZLCVIC-RCBQFDQVSA-N
XLogP3.10
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.10
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

(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 2091161
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 7024090
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 51574615
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,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2092148
(2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 24513090
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxocyclohexane-1-carboxamide
CID 126509238
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 92817363
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 19177049
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-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 959115
2-(4-aminophenyl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19629818

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (CID 6590995) is (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is COc1ccc(-c2csc(NC(=O)[C@H](C)N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)n2)cc1.
What is the InChIKey of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is DDTIOBQNZLCVIC-RCBQFDQVSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-12(24-19(26)15-5-3-4-6-16(15)20(24)27)18(25)23-21-22-17(11-29-21)13-7-9-14(28-2)10-8-13/h3-4,7-12,15-16H,5-6H2,1-2H3,(H,22,23,25)/t12-,15-,16-/m0/s1.
What are the key properties of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 411.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 6590995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).