4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide

C17H17N3O2S — CID 100642338

IUPAC4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide
SMILESO=C(NC1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C17H17N3O2S/c21-15(18-14-12-10-5-6-11(7-10)13(12)14)8-1-3-9(4-2-8)16-19-20-17(23)22-16/h1-4,10-14H,5-7H2,(H,18,21)(H,20,23)/t10-,11-,12-,13+,14?/m0/s1
InChIKeyYZODDNNXQAXDOF-CSHRUCKSSA-N
MW327.41 g/mol
LogP3.17
Rot. Bonds3

About 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide

4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide (PubChem CID 100642338) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide.

Molecular Properties

Compound Name4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide
PubChem CID100642338
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide
SMILESO=C(NC1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C17H17N3O2S/c21-15(18-14-12-10-5-6-11(7-10)13(12)14)8-1-3-9(4-2-8)16-19-20-17(23)22-16/h1-4,10-14H,5-7H2,(H,18,21)(H,20,23)/t10-,11-,12-,13+,14?/m0/s1
InChIKeyYZODDNNXQAXDOF-CSHRUCKSSA-N
XLogP3.17
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
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 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide?
The IUPAC name of 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) is 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide.
What is the SMILES notation for 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide?
The canonical SMILES for 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide is O=C(NC1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide?
The InChIKey is YZODDNNXQAXDOF-CSHRUCKSSA-N. The full InChI is InChI=1S/C17H17N3O2S/c21-15(18-14-12-10-5-6-11(7-10)13(12)14)8-1-3-9(4-2-8)16-19-20-17(23)22-16/h1-4,10-14H,5-7H2,(H,18,21)(H,20,23)/t10-,11-,12-,13+,14?/m0/s1.
What are the key properties of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide?
4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide has a molecular weight of 327.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide is sourced from PubChem (CID 100642338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).