2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

C17H22N4O3S — CID 3990254

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)Cc1nnc(NC(=O)C(C)N2C(=O)C3CC=CCC3C2=O)s1
InChIInChI=1S/C17H22N4O3S/c1-9(2)8-13-19-20-17(25-13)18-14(22)10(3)21-15(23)11-6-4-5-7-12(11)16(21)24/h4-5,9-12H,6-8H2,1-3H3,(H,18,20,22)
InChIKeyOGISUJLMBGULDJ-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.01
Rot. Bonds5

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 3990254) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID3990254
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)Cc1nnc(NC(=O)C(C)N2C(=O)C3CC=CCC3C2=O)s1
InChIInChI=1S/C17H22N4O3S/c1-9(2)8-13-19-20-17(25-13)18-14(22)10(3)21-15(23)11-6-4-5-7-12(11)16(21)24/h4-5,9-12H,6-8H2,1-3H3,(H,18,20,22)
InChIKeyOGISUJLMBGULDJ-UHFFFAOYSA-N
XLogP2.01
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.01
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'}

Analyze 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 43020436
(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 124712035
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 9450377
(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
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
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide
CID 98378438
2-(azetidin-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 114165511
3-chloro-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 106260360
3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 103580701
1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]azetidine-3-carboxylic acid
CID 106262326
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 3990254) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide is CC(C)Cc1nnc(NC(=O)C(C)N2C(=O)C3CC=CCC3C2=O)s1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is OGISUJLMBGULDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-9(2)8-13-19-20-17(25-13)18-14(22)10(3)21-15(23)11-6-4-5-7-12(11)16(21)24/h4-5,9-12H,6-8H2,1-3H3,(H,18,20,22).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 362.46 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 3990254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).