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

C14H13F2N3O2S — CID 99604774

IUPACN-cyclopropyl-N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESO=C(c1ccc(-c2n[nH]c(=S)o2)cc1)N(CC(F)F)C1CC1
InChIInChI=1S/C14H13F2N3O2S/c15-11(16)7-19(10-5-6-10)13(20)9-3-1-8(2-4-9)12-17-18-14(22)21-12/h1-4,10-11H,5-7H2,(H,18,22)
InChIKeyHFYVSEXHXOGOQD-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.27
Rot. Bonds5

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

N-cyclopropyl-N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (PubChem CID 99604774) has the molecular formula C14H13F2N3O2S and a molecular weight of 325.34 g/mol. Its IUPAC name is N-cyclopropyl-N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
PubChem CID99604774
Molecular FormulaC14H13F2N3O2S
Molecular Weight325.34 g/mol
Exact Mass325.07
IUPAC NameN-cyclopropyl-N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESO=C(c1ccc(-c2n[nH]c(=S)o2)cc1)N(CC(F)F)C1CC1
InChIInChI=1S/C14H13F2N3O2S/c15-11(16)7-19(10-5-6-10)13(20)9-3-1-8(2-4-9)12-17-18-14(22)21-12/h1-4,10-11H,5-7H2,(H,18,22)
InChIKeyHFYVSEXHXOGOQD-UHFFFAOYSA-N
XLogP3.27
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.27
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-cyclopropyl-N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-cyclopropyl-N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (CID 99604774) is N-cyclopropyl-N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-cyclopropyl-N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-cyclopropyl-N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is O=C(c1ccc(-c2n[nH]c(=S)o2)cc1)N(CC(F)F)C1CC1.
What is the InChIKey of N-cyclopropyl-N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The InChIKey is HFYVSEXHXOGOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2S/c15-11(16)7-19(10-5-6-10)13(20)9-3-1-8(2-4-9)12-17-18-14(22)21-12/h1-4,10-11H,5-7H2,(H,18,22).
What are the key properties of N-cyclopropyl-N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
N-cyclopropyl-N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide has a molecular weight of 325.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(2,2-difluoroethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 99604774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).