2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C22H22BrN3O2S — CID 40891739

IUPAC2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESC[C@H](NC(=O)CSc1nnc(-c2cccc(Br)c2)o1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H22BrN3O2S/c1-14(16-10-9-15-5-2-3-6-17(15)11-16)24-20(27)13-29-22-26-25-21(28-22)18-7-4-8-19(23)12-18/h4,7-12,14H,2-3,5-6,13H2,1H3,(H,24,27)/t14-/m0/s1
InChIKeyFLBQNVWYLYCPJM-AWEZNQCLSA-N
MW472.41 g/mol
LogP5.35
Rot. Bonds6

About 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 40891739) has the molecular formula C22H22BrN3O2S and a molecular weight of 472.41 g/mol. Its IUPAC name is 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
PubChem CID40891739
Molecular FormulaC22H22BrN3O2S
Molecular Weight472.41 g/mol
Exact Mass471.06
IUPAC Name2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESC[C@H](NC(=O)CSc1nnc(-c2cccc(Br)c2)o1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H22BrN3O2S/c1-14(16-10-9-15-5-2-3-6-17(15)11-16)24-20(27)13-29-22-26-25-21(28-22)18-7-4-8-19(23)12-18/h4,7-12,14H,2-3,5-6,13H2,1H3,(H,24,27)/t14-/m0/s1
InChIKeyFLBQNVWYLYCPJM-AWEZNQCLSA-N
XLogP5.35
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7594821
2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 42892784
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7534203
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7794321
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7534190
2-[[2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-ethylamino]-N-propan-2-ylacetamide
CID 17440164
2-pyrimidin-2-ylsulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 51110143
N-(1-naphthalen-2-ylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78761530
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2192202
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 5039246
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7826222
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7534183

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The IUPAC name of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 40891739) is 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is C[C@H](NC(=O)CSc1nnc(-c2cccc(Br)c2)o1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The InChIKey is FLBQNVWYLYCPJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22BrN3O2S/c1-14(16-10-9-15-5-2-3-6-17(15)11-16)24-20(27)13-29-22-26-25-21(28-22)18-7-4-8-19(23)12-18/h4,7-12,14H,2-3,5-6,13H2,1H3,(H,24,27)/t14-/m0/s1.
What are the key properties of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 472.41 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 40891739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).