2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide

C16H22N4O3S — CID 51514563

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(C)Cc1nnc(NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)s1
InChIInChI=1S/C16H22N4O3S/c1-9(2)7-13-18-19-16(24-13)17-12(21)8-20-14(22)10-5-3-4-6-11(10)15(20)23/h9-11H,3-8H2,1-2H3,(H,17,19,21)/t10-,11-/m1/s1
InChIKeyPSBXDDIXCNKGDP-GHMZBOCLSA-N
MW350.44 g/mol
LogP1.85
Rot. Bonds5

About 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 51514563) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID51514563
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(C)Cc1nnc(NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)s1
InChIInChI=1S/C16H22N4O3S/c1-9(2)7-13-18-19-16(24-13)17-12(21)8-20-14(22)10-5-3-4-6-11(10)15(20)23/h9-11H,3-8H2,1-2H3,(H,17,19,21)/t10-,11-/m1/s1
InChIKeyPSBXDDIXCNKGDP-GHMZBOCLSA-N
XLogP1.85
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide
CID 19164251
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CID 8918822
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 9450377
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 825378
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 46813252
4-[(2R)-2-methylpiperidin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
CID 941330
2-(methylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 91654516
3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 103601483
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 3990254
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 110461380
(2S)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 7318372
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 51514563) is 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide is CC(C)Cc1nnc(NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)s1.
What is the InChIKey of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is PSBXDDIXCNKGDP-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-9(2)7-13-18-19-16(24-13)17-12(21)8-20-14(22)10-5-3-4-6-11(10)15(20)23/h9-11H,3-8H2,1-2H3,(H,17,19,21)/t10-,11-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 350.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 51514563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).