N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide

C19H20F3N3O3S — CID 155768924

IUPACN-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide
SMILESO=C(C1CSC1)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)CC1CCCO1
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)18-23-16(24-28-18)13-5-3-12(4-6-13)8-25(9-15-2-1-7-27-15)17(26)14-10-29-11-14/h3-6,14-15H,1-2,7-11H2
InChIKeyWGFSILTYENEWCI-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.63
Rot. Bonds6

About N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide

N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide (PubChem CID 155768924) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide
PubChem CID155768924
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC NameN-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide
SMILESO=C(C1CSC1)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)CC1CCCO1
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)18-23-16(24-28-18)13-5-3-12(4-6-13)8-25(9-15-2-1-7-27-15)17(26)14-10-29-11-14/h3-6,14-15H,1-2,7-11H2
InChIKeyWGFSILTYENEWCI-UHFFFAOYSA-N
XLogP3.63
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclobutanecarboxamide
CID 155768841
N'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide
CID 137366662
3,3-dimethyl-N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155768270
N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]but-2-enamide
CID 155768360
N-(2,2,2-trifluoroethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclobutanecarboxamide
CID 155768651
N-ethyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopentanecarboxamide
CID 155768428
N-prop-2-enyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopentanecarboxamide
CID 155768713
N-(oxetan-3-yl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxolane-2-carboxamide
CID 155768574
N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 139509769
[cyclobutanecarbonyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino] cyclobutanecarboxylate
CID 155769030
1-cyclobutyl-3-ethyl-1-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521164
N-(cyclopropylmethyl)-1-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 155768353

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide (CID 155768924) is N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide is O=C(C1CSC1)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)CC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide?
The InChIKey is WGFSILTYENEWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c20-19(21,22)18-23-16(24-28-18)13-5-3-12(4-6-13)8-25(9-15-2-1-7-27-15)17(26)14-10-29-11-14/h3-6,14-15H,1-2,7-11H2.
What are the key properties of N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide?
N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide has a molecular weight of 427.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide is sourced from PubChem (CID 155768924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).