2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide

C21H21N3O2S — CID 30390937

IUPAC2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide
SMILESCc1noc(CSc2ccccc2C(=O)Nc2cccc3c2CCCC3)n1
InChIInChI=1S/C21H21N3O2S/c1-14-22-20(26-24-14)13-27-19-12-5-4-10-17(19)21(25)23-18-11-6-8-15-7-2-3-9-16(15)18/h4-6,8,10-12H,2-3,7,9,13H2,1H3,(H,23,25)
InChIKeyDQRJBAMZISHCKO-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.80
Rot. Bonds5

About 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide

2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide (PubChem CID 30390937) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide.

Molecular Properties

Compound Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide
PubChem CID30390937
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide
SMILESCc1noc(CSc2ccccc2C(=O)Nc2cccc3c2CCCC3)n1
InChIInChI=1S/C21H21N3O2S/c1-14-22-20(26-24-14)13-27-19-12-5-4-10-17(19)21(25)23-18-11-6-8-15-7-2-3-9-16(15)18/h4-6,8,10-12H,2-3,7,9,13H2,1H3,(H,23,25)
InChIKeyDQRJBAMZISHCKO-UHFFFAOYSA-N
XLogP4.80
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide?
The IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide (CID 30390937) is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide.
What is the SMILES notation for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide?
The canonical SMILES for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide is Cc1noc(CSc2ccccc2C(=O)Nc2cccc3c2CCCC3)n1.
What is the InChIKey of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide?
The InChIKey is DQRJBAMZISHCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-22-20(26-24-14)13-27-19-12-5-4-10-17(19)21(25)23-18-11-6-8-15-7-2-3-9-16(15)18/h4-6,8,10-12H,2-3,7,9,13H2,1H3,(H,23,25).
What are the key properties of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide?
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide has a molecular weight of 379.49 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide is sourced from PubChem (CID 30390937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).