2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide

C20H18BrN5O2S — CID 4254297

IUPAC2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESNC(Cc1c[nH]c2ccccc12)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1
InChIInChI=1S/C20H18BrN5O2S/c21-13-5-7-14(8-6-13)24-18(27)11-29-20-26-25-19(28-20)16(22)9-12-10-23-17-4-2-1-3-15(12)17/h1-8,10,16,23H,9,11,22H2,(H,24,27)
InChIKeyUIKWWRYHNNJFHX-UHFFFAOYSA-N
MW472.37 g/mol
LogP4.29
Rot. Bonds7

About 2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide

2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide (PubChem CID 4254297) has the molecular formula C20H18BrN5O2S and a molecular weight of 472.37 g/mol. Its IUPAC name is 2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
PubChem CID4254297
Molecular FormulaC20H18BrN5O2S
Molecular Weight472.37 g/mol
Exact Mass471.04
IUPAC Name2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESNC(Cc1c[nH]c2ccccc12)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1
InChIInChI=1S/C20H18BrN5O2S/c21-13-5-7-14(8-6-13)24-18(27)11-29-20-26-25-19(28-20)16(22)9-12-10-23-17-4-2-1-3-15(12)17/h1-8,10,16,23H,9,11,22H2,(H,24,27)
InChIKeyUIKWWRYHNNJFHX-UHFFFAOYSA-N
XLogP4.29
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide;hydrochloride
CID 52994483
2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide;hydrochloride
CID 73153134
2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydron;chloride
CID 662789
(1S)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
CID 6602710
(1S)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine chloride
CID 53314694
N-(4-bromophenyl)-2-(1H-indol-3-ylsulfanyl)acetamide
CID 3285131
(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 6602711
(1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
CID 6603232
1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3692070
1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3802690
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3256534
(1R)-2-(1H-indol-3-yl)-1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 6556882

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide (CID 4254297) is 2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide is NC(Cc1c[nH]c2ccccc12)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1.
What is the InChIKey of 2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The InChIKey is UIKWWRYHNNJFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2S/c21-13-5-7-14(8-6-13)24-18(27)11-29-20-26-25-19(28-20)16(22)9-12-10-23-17-4-2-1-3-15(12)17/h1-8,10,16,23H,9,11,22H2,(H,24,27).
What are the key properties of 2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide has a molecular weight of 472.37 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 4254297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).