2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

C21H18N4O3S2 — CID 17320813

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)Nc1nnc(SCCCc2ccccc2)s1
InChIInChI=1S/C21H18N4O3S2/c26-17(13-25-18(27)15-10-4-5-11-16(15)19(25)28)22-20-23-24-21(30-20)29-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,22,23,26)
InChIKeyULMYBUIJCSEQFR-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.50
Rot. Bonds8

About 2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 17320813) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID17320813
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)Nc1nnc(SCCCc2ccccc2)s1
InChIInChI=1S/C21H18N4O3S2/c26-17(13-25-18(27)15-10-4-5-11-16(15)19(25)28)22-20-23-24-21(30-20)29-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,22,23,26)
InChIKeyULMYBUIJCSEQFR-UHFFFAOYSA-N
XLogP3.50
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide 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-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320539
3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066
2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 17320877
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17321788
(E)-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17320582
2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319852
2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 40827786
2-(1,3-dioxoisoindol-2-yl)-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320801
4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319561
N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide
CID 17321823
1-(4-methylphenyl)-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17321540
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 19228448

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 17320813) is 2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is O=C(CN1C(=O)c2ccccc2C1=O)Nc1nnc(SCCCc2ccccc2)s1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is ULMYBUIJCSEQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c26-17(13-25-18(27)15-10-4-5-11-16(15)19(25)28)22-20-23-24-21(30-20)29-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,22,23,26).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 438.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 17320813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).