1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C21H20N2O3S — CID 25432334

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cccc(OCc2nnc(SCC(=O)c3ccc4c(c3)CCC4)o2)c1
InChIInChI=1S/C21H20N2O3S/c1-14-4-2-7-18(10-14)25-12-20-22-23-21(26-20)27-13-19(24)17-9-8-15-5-3-6-16(15)11-17/h2,4,7-11H,3,5-6,12-13H2,1H3
InChIKeyHFYXSBHNXCRDNT-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.42
Rot. Bonds7

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 25432334) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID25432334
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cccc(OCc2nnc(SCC(=O)c3ccc4c(c3)CCC4)o2)c1
InChIInChI=1S/C21H20N2O3S/c1-14-4-2-7-18(10-14)25-12-20-22-23-21(26-20)27-13-19(24)17-9-8-15-5-3-6-16(15)11-17/h2,4,7-11H,3,5-6,12-13H2,1H3
InChIKeyHFYXSBHNXCRDNT-UHFFFAOYSA-N
XLogP4.42
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 25432334) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1cccc(OCc2nnc(SCC(=O)c3ccc4c(c3)CCC4)o2)c1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is HFYXSBHNXCRDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-14-4-2-7-18(10-14)25-12-20-22-23-21(26-20)27-13-19(24)17-9-8-15-5-3-6-16(15)11-17/h2,4,7-11H,3,5-6,12-13H2,1H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 380.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 25432334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).