1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C20H22N4O3S — CID 2097401

IUPAC1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nncn2C)c(C)n1C[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H22N4O3S/c1-13-8-16(17(25)11-28-20-22-21-12-23(20)3)14(2)24(13)9-15-10-26-18-6-4-5-7-19(18)27-15/h4-8,12,15H,9-11H2,1-3H3/t15-/m0/s1
InChIKeyZDVKJEAVOOTRIT-HNNXBMFYSA-N
MW398.49 g/mol
LogP3.05
Rot. Bonds6

About 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2097401) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2097401
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nncn2C)c(C)n1C[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H22N4O3S/c1-13-8-16(17(25)11-28-20-22-21-12-23(20)3)14(2)24(13)9-15-10-26-18-6-4-5-7-19(18)27-15/h4-8,12,15H,9-11H2,1-3H3/t15-/m0/s1
InChIKeyZDVKJEAVOOTRIT-HNNXBMFYSA-N
XLogP3.05
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2570953
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 40529408
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2498297
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2565584
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2565580
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 41093186
4-amino-3-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
CID 2115588
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2102182
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone
CID 9249482
N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 2123951
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2463251
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 17392621

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2097401) is 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nncn2C)c(C)n1C[C@H]1COc2ccccc2O1.
What is the InChIKey of 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is ZDVKJEAVOOTRIT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13-8-16(17(25)11-28-20-22-21-12-23(20)3)14(2)24(13)9-15-10-26-18-6-4-5-7-19(18)27-15/h4-8,12,15H,9-11H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 398.49 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2097401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).