N-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide

C17H19N3O2S — CID 99623534

IUPACN-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESO=C(N[C@@H]1CC12CCCCC2)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C17H19N3O2S/c21-14(18-13-10-17(13)8-2-1-3-9-17)11-4-6-12(7-5-11)15-19-20-16(23)22-15/h4-7,13H,1-3,8-10H2,(H,18,21)(H,20,23)/t13-/m1/s1
InChIKeySQMWRBOCGBHZPC-CYBMUJFWSA-N
MW329.43 g/mol
LogP3.85
Rot. Bonds3

About N-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide

N-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (PubChem CID 99623534) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
PubChem CID99623534
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESO=C(N[C@@H]1CC12CCCCC2)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C17H19N3O2S/c21-14(18-13-10-17(13)8-2-1-3-9-17)11-4-6-12(7-5-11)15-19-20-16(23)22-15/h4-7,13H,1-3,8-10H2,(H,18,21)(H,20,23)/t13-/m1/s1
InChIKeySQMWRBOCGBHZPC-CYBMUJFWSA-N
XLogP3.85
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.85
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

N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99606686
4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide
CID 100642338
N-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99613769
N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99620395
N-(2-ethylsulfinylcyclohexyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561380
N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99621248
N-[(2R)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99621245
N-(2-cyclohexyl-2-hydroxyethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561389
N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99606006
N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99606040
N-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561402
N-[(1S)-1-[(2R)-oxolan-2-yl]propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99622851

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (CID 99623534) is N-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is O=C(N[C@@H]1CC12CCCCC2)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of N-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The InChIKey is SQMWRBOCGBHZPC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-14(18-13-10-17(13)8-2-1-3-9-17)11-4-6-12(7-5-11)15-19-20-16(23)22-15/h4-7,13H,1-3,8-10H2,(H,18,21)(H,20,23)/t13-/m1/s1.
What are the key properties of N-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
N-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide has a molecular weight of 329.43 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 99623534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).