N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide

C22H23FN4O5S3 — CID 16549515

IUPACN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H23FN4O5S3/c1-31-18-7-4-16(12-19(18)35(29,30)27-8-10-32-11-9-27)13-20(28)24-21-25-26-22(34-21)33-14-15-2-5-17(23)6-3-15/h2-7,12H,8-11,13-14H2,1H3,(H,24,25,28)
InChIKeyVNWMBLCTHJLZJZ-UHFFFAOYSA-N
MW538.65 g/mol
LogP3.18
Rot. Bonds9

About N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide

N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 16549515) has the molecular formula C22H23FN4O5S3 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID16549515
Molecular FormulaC22H23FN4O5S3
Molecular Weight538.65 g/mol
Exact Mass538.08
IUPAC NameN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H23FN4O5S3/c1-31-18-7-4-16(12-19(18)35(29,30)27-8-10-32-11-9-27)13-20(28)24-21-25-26-22(34-21)33-14-15-2-5-17(23)6-3-15/h2-7,12H,8-11,13-14H2,1H3,(H,24,25,28)
InChIKeyVNWMBLCTHJLZJZ-UHFFFAOYSA-N
XLogP3.18
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide (CID 16549515) is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide is COc1ccc(CC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is VNWMBLCTHJLZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O5S3/c1-31-18-7-4-16(12-19(18)35(29,30)27-8-10-32-11-9-27)13-20(28)24-21-25-26-22(34-21)33-14-15-2-5-17(23)6-3-15/h2-7,12H,8-11,13-14H2,1H3,(H,24,25,28).
What are the key properties of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide?
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 538.65 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 16549515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).