N-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide

C14H14F3N3O2S2 — CID 153354566

IUPACN-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide
SMILESCON(C(=S)C1CC1)C(C)c1ccc(-c2noc(C(F)(F)F)n2)s1
InChIInChI=1S/C14H14F3N3O2S2/c1-7(20(21-2)12(23)8-3-4-8)9-5-6-10(24-9)11-18-13(22-19-11)14(15,16)17/h5-8H,3-4H2,1-2H3
InChIKeyINMAKIJWKMRKQI-UHFFFAOYSA-N
MW377.41 g/mol
LogP4.48
Rot. Bonds5

About N-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide

N-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide (PubChem CID 153354566) has the molecular formula C14H14F3N3O2S2 and a molecular weight of 377.41 g/mol. Its IUPAC name is N-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide.

Molecular Properties

Compound NameN-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide
PubChem CID153354566
Molecular FormulaC14H14F3N3O2S2
Molecular Weight377.41 g/mol
Exact Mass377.05
IUPAC NameN-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide
SMILESCON(C(=S)C1CC1)C(C)c1ccc(-c2noc(C(F)(F)F)n2)s1
InChIInChI=1S/C14H14F3N3O2S2/c1-7(20(21-2)12(23)8-3-4-8)9-5-6-10(24-9)11-18-13(22-19-11)14(15,16)17/h5-8H,3-4H2,1-2H3
InChIKeyINMAKIJWKMRKQI-UHFFFAOYSA-N
XLogP4.48
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one
CID 165111215
N-propan-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide
CID 142423345
N,2-dimethoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]propanamide
CID 142423273
methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylate
CID 14871952
N-methoxy-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]acetamide
CID 166851163
6-methyl-1-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]pyridin-2-one
CID 155075058
N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]methanesulfonamide
CID 142423341
N-methyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide
CID 142423214
3-[5-(bromomethyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135318835
N-cyclopropyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]oxolane-2-carboxamide
CID 142423258
N'-propan-2-yl-N'-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]oxamide
CID 142423267
N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 139509769

Frequently Asked Questions

What is the IUPAC name of N-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide?
The IUPAC name of N-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide (CID 153354566) is N-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide.
What is the SMILES notation for N-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide?
The canonical SMILES for N-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide is CON(C(=S)C1CC1)C(C)c1ccc(-c2noc(C(F)(F)F)n2)s1.
What is the InChIKey of N-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide?
The InChIKey is INMAKIJWKMRKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2S2/c1-7(20(21-2)12(23)8-3-4-8)9-5-6-10(24-9)11-18-13(22-19-11)14(15,16)17/h5-8H,3-4H2,1-2H3.
What are the key properties of N-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide?
N-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide has a molecular weight of 377.41 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide is sourced from PubChem (CID 153354566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).