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

C11H9F2N3O2S — CID 99619672

IUPACN-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESO=C(NCC(F)F)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C11H9F2N3O2S/c12-8(13)5-14-9(17)6-1-3-7(4-2-6)10-15-16-11(19)18-10/h1-4,8H,5H2,(H,14,17)(H,16,19)
InChIKeyOXMFHYHSEASJQH-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.39
Rot. Bonds4

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

N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (PubChem CID 99619672) has the molecular formula C11H9F2N3O2S and a molecular weight of 285.28 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
PubChem CID99619672
Molecular FormulaC11H9F2N3O2S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC NameN-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESO=C(NCC(F)F)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C11H9F2N3O2S/c12-8(13)5-14-9(17)6-1-3-7(4-2-6)10-15-16-11(19)18-10/h1-4,8H,5H2,(H,14,17)(H,16,19)
InChIKeyOXMFHYHSEASJQH-UHFFFAOYSA-N
XLogP2.39
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(3,3,3-trifluoropropyl)benzamide
CID 73504812
4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide
CID 118271487
Methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate;hydrochloride
CID 118293670
Methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate
CID 118293671
methyl N-methyl-4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate
CID 124172211
4-[amino(methoxy)methyl]-N-(3,3,3-trifluoropropyl)benzamide
CID 144595499
4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide
CID 144595503
[(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate
CID 144595506
4-(5-iodo-1,3,4-oxadiazol-2-yl)-N-(3,3,3-trifluoropropyl)benzamide
CID 164018844
N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide
CID 99603105
N-(2,2-difluoroethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99604606
N-cyclopropyl-N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99604774

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (CID 99619672) is N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is O=C(NCC(F)F)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The InChIKey is OXMFHYHSEASJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2S/c12-8(13)5-14-9(17)6-1-3-7(4-2-6)10-15-16-11(19)18-10/h1-4,8H,5H2,(H,14,17)(H,16,19).
What are the key properties of N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide has a molecular weight of 285.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 99619672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).