2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C19H15BrN4OS — CID 78831004

IUPAC2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1nnc(-c3ccc(Br)cc3)o1)CCCC2
InChIInChI=1S/C19H15BrN4OS/c20-15-7-5-12(6-8-15)18-24-23-17(25-18)11-26-19-14(10-21)9-13-3-1-2-4-16(13)22-19/h5-9H,1-4,11H2
InChIKeyTVOMJTNDCAEDAF-UHFFFAOYSA-N
MW427.33 g/mol
LogP4.94
Rot. Bonds4

About 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 78831004) has the molecular formula C19H15BrN4OS and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID78831004
Molecular FormulaC19H15BrN4OS
Molecular Weight427.33 g/mol
Exact Mass426.01
IUPAC Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1nnc(-c3ccc(Br)cc3)o1)CCCC2
InChIInChI=1S/C19H15BrN4OS/c20-15-7-5-12(6-8-15)18-24-23-17(25-18)11-26-19-14(10-21)9-13-3-1-2-4-16(13)22-19/h5-9H,1-4,11H2
InChIKeyTVOMJTNDCAEDAF-UHFFFAOYSA-N
XLogP4.94
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 78831004) is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1SCc1nnc(-c3ccc(Br)cc3)o1)CCCC2.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is TVOMJTNDCAEDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4OS/c20-15-7-5-12(6-8-15)18-24-23-17(25-18)11-26-19-14(10-21)9-13-3-1-2-4-16(13)22-19/h5-9H,1-4,11H2.
What are the key properties of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 427.33 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 78831004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).