[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride

C15H20BrClN4O2S — CID 44661787

IUPAC[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
SMILESCC(C)C[C@H]([NH3+])c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1.[Cl-]
InChIInChI=1S/C15H19BrN4O2S.ClH/c1-9(2)7-12(17)14-19-20-15(22-14)23-8-13(21)18-11-5-3-10(16)4-6-11;/h3-6,9,12H,7-8,17H2,1-2H3,(H,18,21);1H/t12-;/m0./s1
InChIKeyTWBIIYSJYRMEGD-YDALLXLXSA-N
MW435.78 g/mol
LogP-0.10
Rot. Bonds7

About [(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride

[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride (PubChem CID 44661787) has the molecular formula C15H20BrClN4O2S and a molecular weight of 435.78 g/mol. Its IUPAC name is [(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
PubChem CID44661787
Molecular FormulaC15H20BrClN4O2S
Molecular Weight435.78 g/mol
Exact Mass434.02
IUPAC Name[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
SMILESCC(C)C[C@H]([NH3+])c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1.[Cl-]
InChIInChI=1S/C15H19BrN4O2S.ClH/c1-9(2)7-12(17)14-19-20-15(22-14)23-8-13(21)18-11-5-3-10(16)4-6-11;/h3-6,9,12H,7-8,17H2,1-2H3,(H,18,21);1H/t12-;/m0./s1
InChIKeyTWBIIYSJYRMEGD-YDALLXLXSA-N
XLogP-0.10
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.78
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride with MolForge

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Related Compounds

[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
CID 44663202
[1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium
CID 4976987
N-(4-ethylphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 5111587
N-(4-bromophenyl)-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112786729
2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 4254297
N-(4-piperidin-1-ylphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3879975
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
N-[4-(difluoromethoxy)phenyl]-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3939395
tert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 4006674
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 5115761
N-(4-bromophenyl)-2-[[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 20931197
2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 7957815

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride?
The IUPAC name of [(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride (CID 44661787) is [(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride.
What is the SMILES notation for [(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride?
The canonical SMILES for [(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride is CC(C)C[C@H]([NH3+])c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1.[Cl-].
What is the InChIKey of [(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride?
The InChIKey is TWBIIYSJYRMEGD-YDALLXLXSA-N. The full InChI is InChI=1S/C15H19BrN4O2S.ClH/c1-9(2)7-12(17)14-19-20-15(22-14)23-8-13(21)18-11-5-3-10(16)4-6-11;/h3-6,9,12H,7-8,17H2,1-2H3,(H,18,21);1H/t12-;/m0./s1.
What are the key properties of [(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride?
[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride has a molecular weight of 435.78 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride is sourced from PubChem (CID 44661787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).