N-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide

C12H11F2N3O2S — CID 99604606

IUPACN-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESCN(CC(F)F)C(=O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C12H11F2N3O2S/c1-17(6-9(13)14)11(18)8-4-2-7(3-5-8)10-15-16-12(20)19-10/h2-5,9H,6H2,1H3,(H,16,20)
InChIKeyMOLZFZKPDWKYHX-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.74
Rot. Bonds4

About N-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide

N-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (PubChem CID 99604606) has the molecular formula C12H11F2N3O2S and a molecular weight of 299.30 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
PubChem CID99604606
Molecular FormulaC12H11F2N3O2S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC NameN-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESCN(CC(F)F)C(=O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C12H11F2N3O2S/c1-17(6-9(13)14)11(18)8-4-2-7(3-5-8)10-15-16-12(20)19-10/h2-5,9H,6H2,1H3,(H,16,20)
InChIKeyMOLZFZKPDWKYHX-UHFFFAOYSA-N
XLogP2.74
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (CID 99604606) is N-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is CN(CC(F)F)C(=O)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of N-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The InChIKey is MOLZFZKPDWKYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2S/c1-17(6-9(13)14)11(18)8-4-2-7(3-5-8)10-15-16-12(20)19-10/h2-5,9H,6H2,1H3,(H,16,20).
What are the key properties of N-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
N-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide has a molecular weight of 299.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 99604606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).