2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide

C17H20BrN3O2S — CID 5106646

IUPAC2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
SMILESCC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C17H20BrN3O2S/c1-11-6-2-5-9-14(11)19-15(22)10-24-17-21-20-16(23-17)12-7-3-4-8-13(12)18/h3-4,7-8,11,14H,2,5-6,9-10H2,1H3,(H,19,22)
InChIKeyCBHLNMISLZIUHT-UHFFFAOYSA-N
MW410.34 g/mol
LogP4.29
Rot. Bonds5

About 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide (PubChem CID 5106646) has the molecular formula C17H20BrN3O2S and a molecular weight of 410.34 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
PubChem CID5106646
Molecular FormulaC17H20BrN3O2S
Molecular Weight410.34 g/mol
Exact Mass409.05
IUPAC Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
SMILESCC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C17H20BrN3O2S/c1-11-6-2-5-9-14(11)19-15(22)10-24-17-21-20-16(23-17)12-7-3-4-8-13(12)18/h3-4,7-8,11,14H,2,5-6,9-10H2,1H3,(H,19,22)
InChIKeyCBHLNMISLZIUHT-UHFFFAOYSA-N
XLogP4.29
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide (CID 5106646) is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide is CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The InChIKey is CBHLNMISLZIUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2S/c1-11-6-2-5-9-14(11)19-15(22)10-24-17-21-20-16(23-17)12-7-3-4-8-13(12)18/h3-4,7-8,11,14H,2,5-6,9-10H2,1H3,(H,19,22).
What are the key properties of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide?
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide has a molecular weight of 410.34 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 5106646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).