2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione

C20H23N5O3S2 — CID 108729492

IUPAC2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCSCCC(C(=O)N1CCN(c2nnc(C)s2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H23N5O3S2/c1-13-21-22-20(30-13)24-10-8-23(9-11-24)19(28)16(7-12-29-2)25-17(26)14-5-3-4-6-15(14)18(25)27/h3-6,16H,7-12H2,1-2H3
InChIKeyRHJJQTAQQIVXFK-UHFFFAOYSA-N
MW445.57 g/mol
LogP1.91
Rot. Bonds6

About 2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione

2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione (PubChem CID 108729492) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
PubChem CID108729492
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCSCCC(C(=O)N1CCN(c2nnc(C)s2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H23N5O3S2/c1-13-21-22-20(30-13)24-10-8-23(9-11-24)19(28)16(7-12-29-2)25-17(26)14-5-3-4-6-15(14)18(25)27/h3-6,16H,7-12H2,1-2H3
InChIKeyRHJJQTAQQIVXFK-UHFFFAOYSA-N
XLogP1.91
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 2678445
methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
CID 25483428
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 2679372
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 9328276
3-methyl-N-[2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]butanamide
CID 166356275
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
(3,3-dimethyl-2-oxobutyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2441587
(2R)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2095523
2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 108746401
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666838
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666840

Frequently Asked Questions

What is the IUPAC name of 2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione (CID 108729492) is 2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione is CSCCC(C(=O)N1CCN(c2nnc(C)s2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione?
The InChIKey is RHJJQTAQQIVXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-13-21-22-20(30-13)24-10-8-23(9-11-24)19(28)16(7-12-29-2)25-17(26)14-5-3-4-6-15(14)18(25)27/h3-6,16H,7-12H2,1-2H3.
What are the key properties of 2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione?
2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione has a molecular weight of 445.57 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 108729492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).