2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide

C20H19FN4OS3 — CID 24522358

IUPAC2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
SMILESC=CCSc1ccccc1NC(=O)CSc1nnc(NCc2ccc(F)cc2)s1
InChIInChI=1S/C20H19FN4OS3/c1-2-11-27-17-6-4-3-5-16(17)23-18(26)13-28-20-25-24-19(29-20)22-12-14-7-9-15(21)10-8-14/h2-10H,1,11-13H2,(H,22,24)(H,23,26)
InChIKeyHPFJNHMFSHDHJT-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.30
Rot. Bonds10

About 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide

2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide (PubChem CID 24522358) has the molecular formula C20H19FN4OS3 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
PubChem CID24522358
Molecular FormulaC20H19FN4OS3
Molecular Weight446.60 g/mol
Exact Mass446.07
IUPAC Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
SMILESC=CCSc1ccccc1NC(=O)CSc1nnc(NCc2ccc(F)cc2)s1
InChIInChI=1S/C20H19FN4OS3/c1-2-11-27-17-6-4-3-5-16(17)23-18(26)13-28-20-25-24-19(29-20)22-12-14-7-9-15(21)10-8-14/h2-10H,1,11-13H2,(H,22,24)(H,23,26)
InChIKeyHPFJNHMFSHDHJT-UHFFFAOYSA-N
XLogP5.30
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)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-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4798418
2-({5-[(Cyclohexylcarbamoyl)amino]-1,3,4-thiadiazol-2-YL}sulfanyl)-N-(4-methylphenyl)acetamide
CID 7385287
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide
CID 162652553
N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 162652876
N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 162663778
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2585697
N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16248481
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 17395047
N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 162645757
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide
CID 162660997
N-(4-fluorophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-nitrophenyl)methyl]acetamide
CID 162674301
1-{5-[(4-Fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-3-(2-fluorophenyl)urea
CID 1335316

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide (CID 24522358) is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide is C=CCSc1ccccc1NC(=O)CSc1nnc(NCc2ccc(F)cc2)s1.
What is the InChIKey of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The InChIKey is HPFJNHMFSHDHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS3/c1-2-11-27-17-6-4-3-5-16(17)23-18(26)13-28-20-25-24-19(29-20)22-12-14-7-9-15(21)10-8-14/h2-10H,1,11-13H2,(H,22,24)(H,23,26).
What are the key properties of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide has a molecular weight of 446.60 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide is sourced from PubChem (CID 24522358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).