2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C20H18BrN3O3S — CID 46812967

IUPAC2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(Sc1nccn1-c1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18BrN3O3S/c1-13(19(25)23-15-4-7-17-18(12-15)27-11-10-26-17)28-20-22-8-9-24(20)16-5-2-14(21)3-6-16/h2-9,12-13H,10-11H2,1H3,(H,23,25)
InChIKeyLTXWNNBUYPMECL-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.53
Rot. Bonds5

About 2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 46812967) has the molecular formula C20H18BrN3O3S and a molecular weight of 460.35 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID46812967
Molecular FormulaC20H18BrN3O3S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC Name2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(Sc1nccn1-c1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18BrN3O3S/c1-13(19(25)23-15-4-7-17-18(12-15)27-11-10-26-17)28-20-22-8-9-24(20)16-5-2-14(21)3-6-16/h2-9,12-13H,10-11H2,1H3,(H,23,25)
InChIKeyLTXWNNBUYPMECL-UHFFFAOYSA-N
XLogP4.53
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanamide
CID 46812896
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17423023
4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide
CID 40809539
N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 43027462
2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-tert-butylpropanamide
CID 24500840
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 7024220
2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 43027335
(2R)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 41156326
(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2610229
2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 24500843
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621201
(2R)-N-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40675396

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 46812967) is 2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is CC(Sc1nccn1-c1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is LTXWNNBUYPMECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3S/c1-13(19(25)23-15-4-7-17-18(12-15)27-11-10-26-17)28-20-22-8-9-24(20)16-5-2-14(21)3-6-16/h2-9,12-13H,10-11H2,1H3,(H,23,25).
What are the key properties of 2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 460.35 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 46812967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).