N-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide

C17H12F3N3O4S — CID 137366637

IUPACN-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
SMILESCON(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)C(=O)c1cccs1
InChIInChI=1S/C17H12F3N3O4S/c1-26-23(15(25)13(24)12-3-2-8-28-12)9-10-4-6-11(7-5-10)14-21-16(27-22-14)17(18,19)20/h2-8H,9H2,1H3
InChIKeyPTJUWTAGHUOFCZ-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.59
Rot. Bonds6

About N-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide

N-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide (PubChem CID 137366637) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is N-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
PubChem CID137366637
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC NameN-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
SMILESCON(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)C(=O)c1cccs1
InChIInChI=1S/C17H12F3N3O4S/c1-26-23(15(25)13(24)12-3-2-8-28-12)9-10-4-6-11(7-5-10)14-21-16(27-22-14)17(18,19)20/h2-8H,9H2,1H3
InChIKeyPTJUWTAGHUOFCZ-UHFFFAOYSA-N
XLogP3.59
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-methoxy-2-methoxyimino-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 137366634
N,2-dimethoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide
CID 155768785
N,3-dimethoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768779
N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 139509769
1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 158439305
but-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
CID 146521126
(1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide
CID 137366736
oxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate
CID 137366768
N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155768296
1-methoxy-3-methyl-3-(2,2,2-trifluoroethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521200
1-methoxy-3-methyl-3-propan-2-yl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521098
N-[2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethyl]propanamide
CID 166653754

Frequently Asked Questions

What is the IUPAC name of N-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide?
The IUPAC name of N-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide (CID 137366637) is N-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide is CON(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)C(=O)c1cccs1.
What is the InChIKey of N-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide?
The InChIKey is PTJUWTAGHUOFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c1-26-23(15(25)13(24)12-3-2-8-28-12)9-10-4-6-11(7-5-10)14-21-16(27-22-14)17(18,19)20/h2-8H,9H2,1H3.
What are the key properties of N-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide?
N-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide has a molecular weight of 411.36 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 137366637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).