6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile

C18H15N3OS — CID 167827506

IUPAC6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile
SMILESN#Cc1ccc2cc(-c3nc(C4CCCCS4)no3)ccc2c1
InChIInChI=1S/C18H15N3OS/c19-11-12-4-5-14-10-15(7-6-13(14)9-12)18-20-17(21-22-18)16-3-1-2-8-23-16/h4-7,9-10,16H,1-3,8H2
InChIKeyPUIGUIAYEYKOHT-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.72
Rot. Bonds2

About 6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile

6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile (PubChem CID 167827506) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile
PubChem CID167827506
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile
SMILESN#Cc1ccc2cc(-c3nc(C4CCCCS4)no3)ccc2c1
InChIInChI=1S/C18H15N3OS/c19-11-12-4-5-14-10-15(7-6-13(14)9-12)18-20-17(21-22-18)16-3-1-2-8-23-16/h4-7,9-10,16H,1-3,8H2
InChIKeyPUIGUIAYEYKOHT-UHFFFAOYSA-N
XLogP4.72
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile?
The IUPAC name of 6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile (CID 167827506) is 6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile.
What is the SMILES notation for 6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile?
The canonical SMILES for 6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile is N#Cc1ccc2cc(-c3nc(C4CCCCS4)no3)ccc2c1.
What is the InChIKey of 6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile?
The InChIKey is PUIGUIAYEYKOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c19-11-12-4-5-14-10-15(7-6-13(14)9-12)18-20-17(21-22-18)16-3-1-2-8-23-16/h4-7,9-10,16H,1-3,8H2.
What are the key properties of 6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile?
6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile has a molecular weight of 321.41 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile is sourced from PubChem (CID 167827506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).