2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

C20H18BrN3O4S — CID 29434853

IUPAC2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nnc(-c2ccccc2Br)o1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18BrN3O4S/c1-12(13-6-7-16-17(10-13)27-9-8-26-16)22-18(25)11-29-20-24-23-19(28-20)14-4-2-3-5-15(14)21/h2-7,10,12H,8-9,11H2,1H3,(H,22,25)/t12-/m1/s1
InChIKeyFKIRYULPYLSOHF-GFCCVEGCSA-N
MW476.35 g/mol
LogP4.24
Rot. Bonds6

About 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (PubChem CID 29434853) has the molecular formula C20H18BrN3O4S and a molecular weight of 476.35 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
PubChem CID29434853
Molecular FormulaC20H18BrN3O4S
Molecular Weight476.35 g/mol
Exact Mass475.02
IUPAC Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nnc(-c2ccccc2Br)o1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18BrN3O4S/c1-12(13-6-7-16-17(10-13)27-9-8-26-16)22-18(25)11-29-20-24-23-19(28-20)14-4-2-3-5-15(14)21/h2-7,10,12H,8-9,11H2,1H3,(H,22,25)/t12-/m1/s1
InChIKeyFKIRYULPYLSOHF-GFCCVEGCSA-N
XLogP4.24
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide with MolForge

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 17461667
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 18194198
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41113087
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51177619
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41155364
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid
CID 17494037
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 78863259
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 40734697
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7444441
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41291575
ethyl N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 3957367

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (CID 29434853) is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is C[C@@H](NC(=O)CSc1nnc(-c2ccccc2Br)o1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The InChIKey is FKIRYULPYLSOHF-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18BrN3O4S/c1-12(13-6-7-16-17(10-13)27-9-8-26-16)22-18(25)11-29-20-24-23-19(28-20)14-4-2-3-5-15(14)21/h2-7,10,12H,8-9,11H2,1H3,(H,22,25)/t12-/m1/s1.
What are the key properties of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide has a molecular weight of 476.35 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is sourced from PubChem (CID 29434853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).