N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide

C20H20BrN3O4S — CID 55862732

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
SMILESCC(NC(=O)CCCc1nc(-c2cccs2)no1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H20BrN3O4S/c1-12(13-10-15-16(11-14(13)21)27-8-7-26-15)22-18(25)5-2-6-19-23-20(24-28-19)17-4-3-9-29-17/h3-4,9-12H,2,5-8H2,1H3,(H,22,25)
InChIKeyCXBBAYHBFPBSFA-UHFFFAOYSA-N
MW478.37 g/mol
LogP4.53
Rot. Bonds7

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide (PubChem CID 55862732) has the molecular formula C20H20BrN3O4S and a molecular weight of 478.37 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
PubChem CID55862732
Molecular FormulaC20H20BrN3O4S
Molecular Weight478.37 g/mol
Exact Mass477.04
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
SMILESCC(NC(=O)CCCc1nc(-c2cccs2)no1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H20BrN3O4S/c1-12(13-10-15-16(11-14(13)21)27-8-7-26-15)22-18(25)5-2-6-19-23-20(24-28-19)17-4-3-9-29-17/h3-4,9-12H,2,5-8H2,1H3,(H,22,25)
InChIKeyCXBBAYHBFPBSFA-UHFFFAOYSA-N
XLogP4.53
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide with MolForge

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Related Compounds

3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]butanoic acid
CID 119169883
N-(4-propan-2-yl-1,3-thiazol-2-yl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38934084
(2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid
CID 119193820
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38885147
N-(1-naphthalen-2-ylethyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51231484
N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55415410
N-pentan-2-yl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18089543
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1-thiophen-2-ylethyl)butanamide
CID 47209092
N,4-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide
CID 55751216
2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid
CID 120549023
N-[4-(dimethylamino)-3,5-difluorophenyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55862290
N-(1-morpholin-4-yl-1-oxopropan-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 47083449

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide (CID 55862732) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide is CC(NC(=O)CCCc1nc(-c2cccs2)no1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The InChIKey is CXBBAYHBFPBSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4S/c1-12(13-10-15-16(11-14(13)21)27-8-7-26-15)22-18(25)5-2-6-19-23-20(24-28-19)17-4-3-9-29-17/h3-4,9-12H,2,5-8H2,1H3,(H,22,25).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide has a molecular weight of 478.37 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide is sourced from PubChem (CID 55862732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).