2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

C22H21N5O3S2 — CID 40953108

IUPAC2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2C)c(C)n1-c1nccs1
InChIInChI=1S/C22H21N5O3S2/c1-13-10-15(14(2)27(13)21-23-8-9-31-21)16(28)12-32-22-25-24-20(26(22)3)19-11-29-17-6-4-5-7-18(17)30-19/h4-10,19H,11-12H2,1-3H3/t19-/m0/s1
InChIKeyNSBMOAOQBPEPGD-IBGZPJMESA-N
MW467.58 g/mol
LogP4.17
Rot. Bonds6

About 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone (PubChem CID 40953108) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
PubChem CID40953108
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC Name2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2C)c(C)n1-c1nccs1
InChIInChI=1S/C22H21N5O3S2/c1-13-10-15(14(2)27(13)21-23-8-9-31-21)16(28)12-32-22-25-24-20(26(22)3)19-11-29-17-6-4-5-7-18(17)30-19/h4-10,19H,11-12H2,1-3H3/t19-/m0/s1
InChIKeyNSBMOAOQBPEPGD-IBGZPJMESA-N
XLogP4.17
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 27714579
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 7889098
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 55375854
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30474514
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 4780762
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30476635
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 30475226
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7762471
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40953286
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41079681
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 30475321
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 30475320

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone (CID 40953108) is 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2C)c(C)n1-c1nccs1.
What is the InChIKey of 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The InChIKey is NSBMOAOQBPEPGD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-13-10-15(14(2)27(13)21-23-8-9-31-21)16(28)12-32-22-25-24-20(26(22)3)19-11-29-17-6-4-5-7-18(17)30-19/h4-10,19H,11-12H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone has a molecular weight of 467.58 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 40953108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).