4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C20H17BrN4O2S — CID 112795640

IUPAC4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1c2c3c(sc2ncn1Cc1nc(-c2cccc(Br)c2)no1)CCCCC3
InChIInChI=1S/C20H17BrN4O2S/c21-13-6-4-5-12(9-13)18-23-16(27-24-18)10-25-11-22-19-17(20(25)26)14-7-2-1-3-8-15(14)28-19/h4-6,9,11H,1-3,7-8,10H2
InChIKeyHOGNLWQGFORCSV-UHFFFAOYSA-N
MW457.35 g/mol
LogP4.59
Rot. Bonds3

About 4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 112795640) has the molecular formula C20H17BrN4O2S and a molecular weight of 457.35 g/mol. Its IUPAC name is 4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID112795640
Molecular FormulaC20H17BrN4O2S
Molecular Weight457.35 g/mol
Exact Mass456.03
IUPAC Name4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1c2c3c(sc2ncn1Cc1nc(-c2cccc(Br)c2)no1)CCCCC3
InChIInChI=1S/C20H17BrN4O2S/c21-13-6-4-5-12(9-13)18-23-16(27-24-18)10-25-11-22-19-17(20(25)26)14-7-2-1-3-8-15(14)28-19/h4-6,9,11H,1-3,7-8,10H2
InChIKeyHOGNLWQGFORCSV-UHFFFAOYSA-N
XLogP4.59
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 75402578
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
CID 154885551
11-[(5-phenyl-1,2-oxazol-3-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 24565158
11-[(4-bromo-2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7630068
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10687172
11-[(4-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 749297
(7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1193193
3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40913904
4-(3-hydroxypropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 110892009
11-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16764800
4-[(3-methylpyrazin-2-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 146137280

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 112795640) is 4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is O=c1c2c3c(sc2ncn1Cc1nc(-c2cccc(Br)c2)no1)CCCCC3.
What is the InChIKey of 4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is HOGNLWQGFORCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2S/c21-13-6-4-5-12(9-13)18-23-16(27-24-18)10-25-11-22-19-17(20(25)26)14-7-2-1-3-8-15(14)28-19/h4-6,9,11H,1-3,7-8,10H2.
What are the key properties of 4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 457.35 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 112795640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).