[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

C16H17F2N3O4S — CID 55394375

IUPAC[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCC(=O)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H17F2N3O4S/c1-3-12-14(26-20-19-12)15(23)24-9-13(22)21(2)8-10-4-6-11(7-5-10)25-16(17)18/h4-7,16H,3,8-9H2,1-2H3
InChIKeyGJDJAQSGCNJSTN-UHFFFAOYSA-N
MW385.39 g/mol
LogP2.52
Rot. Bonds8

About [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (PubChem CID 55394375) has the molecular formula C16H17F2N3O4S and a molecular weight of 385.39 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
PubChem CID55394375
Molecular FormulaC16H17F2N3O4S
Molecular Weight385.39 g/mol
Exact Mass385.09
IUPAC Name[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCC(=O)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H17F2N3O4S/c1-3-12-14(26-20-19-12)15(23)24-9-13(22)21(2)8-10-4-6-11(7-5-10)25-16(17)18/h4-7,16H,3,8-9H2,1-2H3
InChIKeyGJDJAQSGCNJSTN-UHFFFAOYSA-N
XLogP2.52
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (CID 55394375) is [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is CCc1nnsc1C(=O)OCC(=O)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The InChIKey is GJDJAQSGCNJSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O4S/c1-3-12-14(26-20-19-12)15(23)24-9-13(22)21(2)8-10-4-6-11(7-5-10)25-16(17)18/h4-7,16H,3,8-9H2,1-2H3.
What are the key properties of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate has a molecular weight of 385.39 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 55394375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).