2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide

C19H26N4O3S — CID 43020436

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide
SMILESCCCc1nnc(NC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)s1
InChIInChI=1S/C19H26N4O3S/c1-4-7-15-21-22-19(27-15)20-16(24)14(10-11(2)3)23-17(25)12-8-5-6-9-13(12)18(23)26/h5-6,11-14H,4,7-10H2,1-3H3,(H,20,22,24)
InChIKeyJJWKLROHXYCWTD-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.80
Rot. Bonds7

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide (PubChem CID 43020436) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide
PubChem CID43020436
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide
SMILESCCCc1nnc(NC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)s1
InChIInChI=1S/C19H26N4O3S/c1-4-7-15-21-22-19(27-15)20-16(24)14(10-11(2)3)23-17(25)12-8-5-6-9-13(12)18(23)26/h5-6,11-14H,4,7-10H2,1-3H3,(H,20,22,24)
InChIKeyJJWKLROHXYCWTD-UHFFFAOYSA-N
XLogP2.80
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.80
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

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 3990254
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide
CID 51609842
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pentanamide
CID 46699328
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-pyridin-4-ylpentanamide
CID 30388323
(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
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide
CID 75395632
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(3-methylbutan-2-yl)pentanamide
CID 51154017
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-pyridin-2-ylpentanamide
CID 46651712
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclopentyl-4-methylpentanamide
CID 51547706
N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
CID 24649907
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methylpentyl)pentanamide
CID 32613771
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pentanamide
CID 51480143

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide?
The IUPAC name of 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) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide is CCCc1nnc(NC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)s1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide?
The InChIKey is JJWKLROHXYCWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-4-7-15-21-22-19(27-15)20-16(24)14(10-11(2)3)23-17(25)12-8-5-6-9-13(12)18(23)26/h5-6,11-14H,4,7-10H2,1-3H3,(H,20,22,24).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide has a molecular weight of 390.51 g/mol, XLogP of 2.80, 7 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)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide is sourced from PubChem (CID 43020436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).