N-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide

C9H11F3N4O4S — CID 2806114

IUPACN-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide
SMILESCOC(CNC(=O)C(=O)Nc1nnc(C(F)(F)F)s1)OC
InChIInChI=1S/C9H11F3N4O4S/c1-19-4(20-2)3-13-5(17)6(18)14-8-16-15-7(21-8)9(10,11)12/h4H,3H2,1-2H3,(H,13,17)(H,14,16,18)
InChIKeyMQJANMNHCMJMKE-UHFFFAOYSA-N
MW328.27 g/mol
LogP0.23
Rot. Bonds5

About N-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide

N-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide (PubChem CID 2806114) has the molecular formula C9H11F3N4O4S and a molecular weight of 328.27 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide
PubChem CID2806114
Molecular FormulaC9H11F3N4O4S
Molecular Weight328.27 g/mol
Exact Mass328.05
IUPAC NameN-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide
SMILESCOC(CNC(=O)C(=O)Nc1nnc(C(F)(F)F)s1)OC
InChIInChI=1S/C9H11F3N4O4S/c1-19-4(20-2)3-13-5(17)6(18)14-8-16-15-7(21-8)9(10,11)12/h4H,3H2,1-2H3,(H,13,17)(H,14,16,18)
InChIKeyMQJANMNHCMJMKE-UHFFFAOYSA-N
XLogP0.23
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide (CID 2806114) is N-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide is COC(CNC(=O)C(=O)Nc1nnc(C(F)(F)F)s1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide?
The InChIKey is MQJANMNHCMJMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O4S/c1-19-4(20-2)3-13-5(17)6(18)14-8-16-15-7(21-8)9(10,11)12/h4H,3H2,1-2H3,(H,13,17)(H,14,16,18).
What are the key properties of N-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide?
N-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide has a molecular weight of 328.27 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide is sourced from PubChem (CID 2806114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).