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

C12H17F3N4OS2 — CID 2472147

IUPAC2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1nnc(NC2CCCCC2)s1)NCC(F)(F)F
InChIInChI=1S/C12H17F3N4OS2/c13-12(14,15)7-16-9(20)6-21-11-19-18-10(22-11)17-8-4-2-1-3-5-8/h8H,1-7H2,(H,16,20)(H,17,18)
InChIKeyXYUIGXMTVOKNPL-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.05
Rot. Bonds6

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

2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 2472147) has the molecular formula C12H17F3N4OS2 and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID2472147
Molecular FormulaC12H17F3N4OS2
Molecular Weight354.42 g/mol
Exact Mass354.08
IUPAC Name2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1nnc(NC2CCCCC2)s1)NCC(F)(F)F
InChIInChI=1S/C12H17F3N4OS2/c13-12(14,15)7-16-9(20)6-21-11-19-18-10(22-11)17-8-4-2-1-3-5-8/h8H,1-7H2,(H,16,20)(H,17,18)
InChIKeyXYUIGXMTVOKNPL-UHFFFAOYSA-N
XLogP3.05
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 2472147) is 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CSc1nnc(NC2CCCCC2)s1)NCC(F)(F)F.
What is the InChIKey of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is XYUIGXMTVOKNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS2/c13-12(14,15)7-16-9(20)6-21-11-19-18-10(22-11)17-8-4-2-1-3-5-8/h8H,1-7H2,(H,16,20)(H,17,18).
What are the key properties of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 354.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 2472147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).