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

C9H13F3N4O2S2 — CID 30118999

IUPAC2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCOCCNc1nnc(SCC(=O)NCC(F)(F)F)s1
InChIInChI=1S/C9H13F3N4O2S2/c1-18-3-2-13-7-15-16-8(20-7)19-4-6(17)14-5-9(10,11)12/h2-5H2,1H3,(H,13,15)(H,14,17)
InChIKeyNKOJTEMEAATMRT-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.37
Rot. Bonds8

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

2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 30118999) has the molecular formula C9H13F3N4O2S2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID30118999
Molecular FormulaC9H13F3N4O2S2
Molecular Weight330.36 g/mol
Exact Mass330.04
IUPAC Name2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCOCCNc1nnc(SCC(=O)NCC(F)(F)F)s1
InChIInChI=1S/C9H13F3N4O2S2/c1-18-3-2-13-7-15-16-8(20-7)19-4-6(17)14-5-9(10,11)12/h2-5H2,1H3,(H,13,15)(H,14,17)
InChIKeyNKOJTEMEAATMRT-UHFFFAOYSA-N
XLogP1.37
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 30118999) is 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is COCCNc1nnc(SCC(=O)NCC(F)(F)F)s1.
What is the InChIKey of 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is NKOJTEMEAATMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2S2/c1-18-3-2-13-7-15-16-8(20-7)19-4-6(17)14-5-9(10,11)12/h2-5H2,1H3,(H,13,15)(H,14,17).
What are the key properties of 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 330.36 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 30118999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).