3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole

C20H16N4OS2 — CID 11101260

IUPAC3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole
SMILESc1ccc(Cc2cc3c(s2)SCc2c(-c4noc(C5CC5)n4)ncn2-3)cc1
InChIInChI=1S/C20H16N4OS2/c1-2-4-12(5-3-1)8-14-9-15-20(27-14)26-10-16-17(21-11-24(15)16)18-22-19(25-23-18)13-6-7-13/h1-5,9,11,13H,6-8,10H2
InChIKeyWWNLFHHJGDJSSJ-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.06
Rot. Bonds4

About 3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole

3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole (PubChem CID 11101260) has the molecular formula C20H16N4OS2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole
PubChem CID11101260
Molecular FormulaC20H16N4OS2
Molecular Weight392.51 g/mol
Exact Mass392.08
IUPAC Name3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole
SMILESc1ccc(Cc2cc3c(s2)SCc2c(-c4noc(C5CC5)n4)ncn2-3)cc1
InChIInChI=1S/C20H16N4OS2/c1-2-4-12(5-3-1)8-14-9-15-20(27-14)26-10-16-17(21-11-24(15)16)18-22-19(25-23-18)13-6-7-13/h1-5,9,11,13H,6-8,10H2
InChIKeyWWNLFHHJGDJSSJ-UHFFFAOYSA-N
XLogP5.06
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a]quinoxaline-5-carboxamide
CID 10519853
[7-chloro-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a]quinoxalin-5-yl]-phenylmethanone
CID 22912904
7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 10340921
3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methoxy-4H-imidazo[1,5-a]quinoxaline-5-carboxamide
CID 15268196
5-phenyl-3-(8-thia-2,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-5-yl)-1,2,4-oxadiazole
CID 10925644
3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-7-fluoro-4H-imidazo[1,5-a]quinoxaline-5-carbonyl chloride
CID 10570476
3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole
CID 10316796
[6-chloro-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a]quinoxalin-5-yl]-pyrrolidin-1-ylmethanone
CID 10501746
5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-10-methoxy-2,4,8,10-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),3,5,11(15),12-pentaen-9-one
CID 15268199
7-chloro-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;6-chloro-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 157329052
[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-7-fluoro-4H-imidazo[1,5-a]quinoxalin-5-yl]-imidazol-1-ylmethanone
CID 22912860
4-(3-benzyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 55201043

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole?
The IUPAC name of 3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole (CID 11101260) is 3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole is c1ccc(Cc2cc3c(s2)SCc2c(-c4noc(C5CC5)n4)ncn2-3)cc1.
What is the InChIKey of 3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole?
The InChIKey is WWNLFHHJGDJSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS2/c1-2-4-12(5-3-1)8-14-9-15-20(27-14)26-10-16-17(21-11-24(15)16)18-22-19(25-23-18)13-6-7-13/h1-5,9,11,13H,6-8,10H2.
What are the key properties of 3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole?
3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 392.51 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-5,7-dithia-1,11-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-10-yl)-5-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 11101260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).