3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide

C17H21N3O3S — CID 51548054

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1nc2c(s1)CCC2
InChIInChI=1S/C17H21N3O3S/c21-14(19-17-18-12-6-3-7-13(12)24-17)8-9-20-15(22)10-4-1-2-5-11(10)16(20)23/h10-11H,1-9H2,(H,18,19,21)/t10-,11-/m1/s1
InChIKeySORYNQISTCAKQG-GHMZBOCLSA-N
MW347.44 g/mol
LogP2.14
Rot. Bonds4

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide (PubChem CID 51548054) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide
PubChem CID51548054
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1nc2c(s1)CCC2
InChIInChI=1S/C17H21N3O3S/c21-14(19-17-18-12-6-3-7-13(12)24-17)8-9-20-15(22)10-4-1-2-5-11(10)16(20)23/h10-11H,1-9H2,(H,18,19,21)/t10-,11-/m1/s1
InChIKeySORYNQISTCAKQG-GHMZBOCLSA-N
XLogP2.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
CID 47018012
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)propanamide
CID 2677046
3-cyclohexyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 3626009
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)pentanamide
CID 33039661
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 2694590
2-bromo-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)acetamide
CID 63678785
3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 73344601
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-hydroxypentanamide
CID 79192385
3-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 82034009
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8918822
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 30376746
3-piperidin-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 62210273

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide (CID 51548054) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide is O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1nc2c(s1)CCC2.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide?
The InChIKey is SORYNQISTCAKQG-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-14(19-17-18-12-6-3-7-13(12)24-17)8-9-20-15(22)10-4-1-2-5-11(10)16(20)23/h10-11H,1-9H2,(H,18,19,21)/t10-,11-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide has a molecular weight of 347.44 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide is sourced from PubChem (CID 51548054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).