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

C16H16F3N3O2S — CID 99620529

IUPACN-cyclobutyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(c1ccc(-c2n[nH]c(=S)o2)cc1)N(CCC(F)(F)F)C1CCC1
InChIInChI=1S/C16H16F3N3O2S/c17-16(18,19)8-9-22(12-2-1-3-12)14(23)11-6-4-10(5-7-11)13-20-21-15(25)24-13/h4-7,12H,1-3,8-9H2,(H,21,25)
InChIKeyCKWVZHODRCLECG-UHFFFAOYSA-N
MW371.38 g/mol
LogP4.35
Rot. Bonds5

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

N-cyclobutyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 99620529) has the molecular formula C16H16F3N3O2S and a molecular weight of 371.38 g/mol. Its IUPAC name is N-cyclobutyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound NameN-cyclobutyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide
PubChem CID99620529
Molecular FormulaC16H16F3N3O2S
Molecular Weight371.38 g/mol
Exact Mass371.09
IUPAC NameN-cyclobutyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(c1ccc(-c2n[nH]c(=S)o2)cc1)N(CCC(F)(F)F)C1CCC1
InChIInChI=1S/C16H16F3N3O2S/c17-16(18,19)8-9-22(12-2-1-3-12)14(23)11-6-4-10(5-7-11)13-20-21-15(25)24-13/h4-7,12H,1-3,8-9H2,(H,21,25)
InChIKeyCKWVZHODRCLECG-UHFFFAOYSA-N
XLogP4.35
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.35
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-cyclobutyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of N-cyclobutyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide (CID 99620529) is N-cyclobutyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for N-cyclobutyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for N-cyclobutyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide is O=C(c1ccc(-c2n[nH]c(=S)o2)cc1)N(CCC(F)(F)F)C1CCC1.
What is the InChIKey of N-cyclobutyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is CKWVZHODRCLECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2S/c17-16(18,19)8-9-22(12-2-1-3-12)14(23)11-6-4-10(5-7-11)13-20-21-15(25)24-13/h4-7,12H,1-3,8-9H2,(H,21,25).
What are the key properties of N-cyclobutyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide?
N-cyclobutyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 371.38 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 99620529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).