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

C18H17FN4OS2 — CID 27067447

IUPAC2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(NCc3ccc(F)cc3)s2)c1
InChIInChI=1S/C18H17FN4OS2/c1-12-3-2-4-15(9-12)21-16(24)11-25-18-23-22-17(26-18)20-10-13-5-7-14(19)8-6-13/h2-9H,10-11H2,1H3,(H,20,22)(H,21,24)
InChIKeySEGHIBASPWHBQQ-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.33
Rot. Bonds7

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

2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 27067447) has the molecular formula C18H17FN4OS2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID27067447
Molecular FormulaC18H17FN4OS2
Molecular Weight388.49 g/mol
Exact Mass388.08
IUPAC Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(NCc3ccc(F)cc3)s2)c1
InChIInChI=1S/C18H17FN4OS2/c1-12-3-2-4-15(9-12)21-16(24)11-25-18-23-22-17(26-18)20-10-13-5-7-14(19)8-6-13/h2-9H,10-11H2,1H3,(H,20,22)(H,21,24)
InChIKeySEGHIBASPWHBQQ-UHFFFAOYSA-N
XLogP4.33
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 27067447) is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(NCc3ccc(F)cc3)s2)c1.
What is the InChIKey of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is SEGHIBASPWHBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS2/c1-12-3-2-4-15(9-12)21-16(24)11-25-18-23-22-17(26-18)20-10-13-5-7-14(19)8-6-13/h2-9H,10-11H2,1H3,(H,20,22)(H,21,24).
What are the key properties of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 388.49 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-methylphenyl)acetamide is sourced from PubChem (CID 27067447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).