N-(7-phenyl-1λ4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-trien-3-yl)benzamide

C17H12N2OS3 — CID 134908436

IUPACN-(7-phenyl-1λ4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-trien-3-yl)benzamide
SMILESO=C(NC1=NC2=S(SC(c3ccccc3)=C2)S1)c1ccccc1
InChIInChI=1S/C17H12N2OS3/c20-16(13-9-5-2-6-10-13)19-17-18-15-11-14(21-23(15)22-17)12-7-3-1-4-8-12/h1-11H,(H,18,19,20)
InChIKeyBWQFKCPIHLLJQY-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.54
Rot. Bonds2

About N-(7-phenyl-1λ4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-trien-3-yl)benzamide

N-(7-phenyl-1λ4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-trien-3-yl)benzamide (PubChem CID 134908436) has the molecular formula C17H12N2OS3 and a molecular weight of 356.50 g/mol. Its IUPAC name is N-(7-phenyl-1λ4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-trien-3-yl)benzamide.

Molecular Properties

Compound NameN-(7-phenyl-1λ4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-trien-3-yl)benzamide
PubChem CID134908436
Molecular FormulaC17H12N2OS3
Molecular Weight356.50 g/mol
Exact Mass356.01
IUPAC NameN-(7-phenyl-1λ4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-trien-3-yl)benzamide
SMILESO=C(NC1=NC2=S(SC(c3ccccc3)=C2)S1)c1ccccc1
InChIInChI=1S/C17H12N2OS3/c20-16(13-9-5-2-6-10-13)19-17-18-15-11-14(21-23(15)22-17)12-7-3-1-4-8-12/h1-11H,(H,18,19,20)
InChIKeyBWQFKCPIHLLJQY-UHFFFAOYSA-N
XLogP4.54
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-phenylphenyl)phenyl]benzamide
CID 59742294
molecular hydrogen;N-phenylbenzamide
CID 145238042
N-(4,4-dimethyl-5-methylidene-1,3-thiazol-2-yl)benzamide
CID 12623303
N-(5-phenylpyrimidin-2-yl)benzamide
CID 71415986
N-(5,6-dihydro-4H-1,3-thiazin-2-yl)benzamide
CID 102046322
N-[4-(2-benzamido-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzamide
CID 4294892
N-(2-benzamido-4-phenyl-1,3-thiazol-5-yl)benzamide
CID 46300054
N-pyrimidin-2-ylbenzamide
CID 638481
5-benzamido-1,3-thiazole-4-carboxylic acid
CID 69246207
N-(6-phenyl-2-pyridinyl)benzamide
CID 24949410
N-(6-benzamido-[1,2]thiazolo[5,4-d][1,2]thiazol-3-yl)benzamide
CID 14289002
N-(4-oxo-3H-pyridin-2-yl)benzamide
CID 141021564

Frequently Asked Questions

What is the IUPAC name of N-(7-phenyl-1λ4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-trien-3-yl)benzamide?
The IUPAC name of N-(7-phenyl-1λ4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-trien-3-yl)benzamide (CID 134908436) is N-(7-phenyl-1λ4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-trien-3-yl)benzamide.
What is the SMILES notation for N-(7-phenyl-1λ4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-trien-3-yl)benzamide?
The canonical SMILES for N-(7-phenyl-1λ4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-trien-3-yl)benzamide is O=C(NC1=NC2=S(SC(c3ccccc3)=C2)S1)c1ccccc1.
What is the InChIKey of N-(7-phenyl-1λ4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-trien-3-yl)benzamide?
The InChIKey is BWQFKCPIHLLJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS3/c20-16(13-9-5-2-6-10-13)19-17-18-15-11-14(21-23(15)22-17)12-7-3-1-4-8-12/h1-11H,(H,18,19,20).
What are the key properties of N-(7-phenyl-1λ4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-trien-3-yl)benzamide?
N-(7-phenyl-1λ4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-trien-3-yl)benzamide has a molecular weight of 356.50 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-phenyl-1λ4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-trien-3-yl)benzamide is sourced from PubChem (CID 134908436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).