2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide

C13H11F3N4OS2 — CID 8674445

IUPAC2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(CSc1nnc(NC2CC2)s1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H11F3N4OS2/c14-7-3-4-8(11(16)10(7)15)18-9(21)5-22-13-20-19-12(23-13)17-6-1-2-6/h3-4,6H,1-2,5H2,(H,17,19)(H,18,21)
InChIKeyFMKOLDXSOXUYPQ-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.26
Rot. Bonds6

About 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide

2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 8674445) has the molecular formula C13H11F3N4OS2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID8674445
Molecular FormulaC13H11F3N4OS2
Molecular Weight360.39 g/mol
Exact Mass360.03
IUPAC Name2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(CSc1nnc(NC2CC2)s1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H11F3N4OS2/c14-7-3-4-8(11(16)10(7)15)18-9(21)5-22-13-20-19-12(23-13)17-6-1-2-6/h3-4,6H,1-2,5H2,(H,17,19)(H,18,21)
InChIKeyFMKOLDXSOXUYPQ-UHFFFAOYSA-N
XLogP3.26
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 3964511
N-(5-chloro-2-cyanophenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 78801335
N-(5-chloro-2-methoxyphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8674472
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674543
N-(4-acetamidophenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8674479
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 8674537
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 36540804
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 8674430
N-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 26774957
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 36540463
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17449998
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8674648

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (CID 8674445) is 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is O=C(CSc1nnc(NC2CC2)s1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is FMKOLDXSOXUYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4OS2/c14-7-3-4-8(11(16)10(7)15)18-9(21)5-22-13-20-19-12(23-13)17-6-1-2-6/h3-4,6H,1-2,5H2,(H,17,19)(H,18,21).
What are the key properties of 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 360.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 8674445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).