1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea

C17H23F3N4O4S — CID 142423437

IUPAC1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea
SMILESCCN(Cc1ccc(-c2noc(C(F)(F)F)n2)s1)C(=O)N(CCOC)CCOC
InChIInChI=1S/C17H23F3N4O4S/c1-4-23(16(25)24(7-9-26-2)8-10-27-3)11-12-5-6-13(29-12)14-21-15(28-22-14)17(18,19)20/h5-6H,4,7-11H2,1-3H3
InChIKeyZXNMZMKTJXMWFD-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.35
Rot. Bonds10

About 1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea

1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea (PubChem CID 142423437) has the molecular formula C17H23F3N4O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is 1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea
PubChem CID142423437
Molecular FormulaC17H23F3N4O4S
Molecular Weight436.46 g/mol
Exact Mass436.14
IUPAC Name1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea
SMILESCCN(Cc1ccc(-c2noc(C(F)(F)F)n2)s1)C(=O)N(CCOC)CCOC
InChIInChI=1S/C17H23F3N4O4S/c1-4-23(16(25)24(7-9-26-2)8-10-27-3)11-12-5-6-13(29-12)14-21-15(28-22-14)17(18,19)20/h5-6H,4,7-11H2,1-3H3
InChIKeyZXNMZMKTJXMWFD-UHFFFAOYSA-N
XLogP3.35
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea?
The IUPAC name of 1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea (CID 142423437) is 1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea.
What is the SMILES notation for 1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea?
The canonical SMILES for 1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea is CCN(Cc1ccc(-c2noc(C(F)(F)F)n2)s1)C(=O)N(CCOC)CCOC.
What is the InChIKey of 1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea?
The InChIKey is ZXNMZMKTJXMWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O4S/c1-4-23(16(25)24(7-9-26-2)8-10-27-3)11-12-5-6-13(29-12)14-21-15(28-22-14)17(18,19)20/h5-6H,4,7-11H2,1-3H3.
What are the key properties of 1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea?
1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea has a molecular weight of 436.46 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea is sourced from PubChem (CID 142423437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).