[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

C16H17F2N3O5S — CID 8668062

IUPAC[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCC(=O)NCc1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C16H17F2N3O5S/c1-3-10-14(27-21-20-10)15(23)25-8-13(22)19-7-9-4-5-11(26-16(17)18)12(6-9)24-2/h4-6,16H,3,7-8H2,1-2H3,(H,19,22)
InChIKeyPUMXPRQMKMPJBL-UHFFFAOYSA-N
MW401.39 g/mol
LogP2.18
Rot. Bonds9

About [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (PubChem CID 8668062) has the molecular formula C16H17F2N3O5S and a molecular weight of 401.39 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
PubChem CID8668062
Molecular FormulaC16H17F2N3O5S
Molecular Weight401.39 g/mol
Exact Mass401.09
IUPAC Name[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCC(=O)NCc1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C16H17F2N3O5S/c1-3-10-14(27-21-20-10)15(23)25-8-13(22)19-7-9-4-5-11(26-16(17)18)12(6-9)24-2/h4-6,16H,3,7-8H2,1-2H3,(H,19,22)
InChIKeyPUMXPRQMKMPJBL-UHFFFAOYSA-N
XLogP2.18
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (CID 8668062) is [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is CCc1nnsc1C(=O)OCC(=O)NCc1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The InChIKey is PUMXPRQMKMPJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O5S/c1-3-10-14(27-21-20-10)15(23)25-8-13(22)19-7-9-4-5-11(26-16(17)18)12(6-9)24-2/h4-6,16H,3,7-8H2,1-2H3,(H,19,22).
What are the key properties of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate has a molecular weight of 401.39 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 8668062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).