N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

C21H22BrN3O3S — CID 55889314

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)NC(C)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C21H22BrN3O3S/c1-13(14-9-18-19(10-15(14)22)28-8-7-27-18)23-21(26)11-25-17-6-4-3-5-16(17)24-20(25)12-29-2/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,23,26)
InChIKeyLMFUZWJUANQGBL-UHFFFAOYSA-N
MW476.40 g/mol
LogP4.31
Rot. Bonds6

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (PubChem CID 55889314) has the molecular formula C21H22BrN3O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
PubChem CID55889314
Molecular FormulaC21H22BrN3O3S
Molecular Weight476.40 g/mol
Exact Mass475.06
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)NC(C)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C21H22BrN3O3S/c1-13(14-9-18-19(10-15(14)22)28-8-7-27-18)23-21(26)11-25-17-6-4-3-5-16(17)24-20(25)12-29-2/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,23,26)
InChIKeyLMFUZWJUANQGBL-UHFFFAOYSA-N
XLogP4.31
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 55890335
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 37347695
N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55439114
N-(3-bromophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 40723945
(2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid
CID 119193827
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 24514121
N-(3-aminobutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119495678
methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate
CID 60609912
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 25350284
N-(2-amino-2-phenylethyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119527782
2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]-N-[(1R)-1-naphthalen-1-ylethyl]acetamide
CID 25341834
N,N-dimethyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]benzamide
CID 33366215

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (CID 55889314) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is CSCc1nc2ccccc2n1CC(=O)NC(C)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The InChIKey is LMFUZWJUANQGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3S/c1-13(14-9-18-19(10-15(14)22)28-8-7-27-18)23-21(26)11-25-17-6-4-3-5-16(17)24-20(25)12-29-2/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,23,26).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide has a molecular weight of 476.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 55889314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).