2-[1-[2-hydroxyethyl(methyl)amino]-4-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-2-yl]acetaldehyde

C22H21N5O4S — CID 145445568

IUPAC2-[1-[2-hydroxyethyl(methyl)amino]-4-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-2-yl]acetaldehyde
SMILESCN(CCO)C1c2cccc(-c3noc(-c4cc(-c5nccs5)on4)n3)c2CC1CC=O
InChIInChI=1S/C22H21N5O4S/c1-27(7-9-29)19-13(5-8-28)11-16-14(19)3-2-4-15(16)20-24-21(31-26-20)17-12-18(30-25-17)22-23-6-10-32-22/h2-4,6,8,10,12-13,19,29H,5,7,9,11H2,1H3
InChIKeyZPBXLGAAPLVDGS-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.24
Rot. Bonds8

About 2-[1-[2-hydroxyethyl(methyl)amino]-4-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-2-yl]acetaldehyde

2-[1-[2-hydroxyethyl(methyl)amino]-4-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-2-yl]acetaldehyde (PubChem CID 145445568) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-[1-[2-hydroxyethyl(methyl)amino]-4-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-[2-hydroxyethyl(methyl)amino]-4-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-2-yl]acetaldehyde
PubChem CID145445568
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name2-[1-[2-hydroxyethyl(methyl)amino]-4-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-2-yl]acetaldehyde
SMILESCN(CCO)C1c2cccc(-c3noc(-c4cc(-c5nccs5)on4)n3)c2CC1CC=O
InChIInChI=1S/C22H21N5O4S/c1-27(7-9-29)19-13(5-8-28)11-16-14(19)3-2-4-15(16)20-24-21(31-26-20)17-12-18(30-25-17)22-23-6-10-32-22/h2-4,6,8,10,12-13,19,29H,5,7,9,11H2,1H3
InChIKeyZPBXLGAAPLVDGS-UHFFFAOYSA-N
XLogP3.24
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-hydroxyethyl(methyl)amino]-4-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-2-yl]acetaldehyde?
The IUPAC name of 2-[1-[2-hydroxyethyl(methyl)amino]-4-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-2-yl]acetaldehyde (CID 145445568) is 2-[1-[2-hydroxyethyl(methyl)amino]-4-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-2-yl]acetaldehyde.
What is the SMILES notation for 2-[1-[2-hydroxyethyl(methyl)amino]-4-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-2-yl]acetaldehyde?
The canonical SMILES for 2-[1-[2-hydroxyethyl(methyl)amino]-4-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-2-yl]acetaldehyde is CN(CCO)C1c2cccc(-c3noc(-c4cc(-c5nccs5)on4)n3)c2CC1CC=O.
What is the InChIKey of 2-[1-[2-hydroxyethyl(methyl)amino]-4-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-2-yl]acetaldehyde?
The InChIKey is ZPBXLGAAPLVDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-27(7-9-29)19-13(5-8-28)11-16-14(19)3-2-4-15(16)20-24-21(31-26-20)17-12-18(30-25-17)22-23-6-10-32-22/h2-4,6,8,10,12-13,19,29H,5,7,9,11H2,1H3.
What are the key properties of 2-[1-[2-hydroxyethyl(methyl)amino]-4-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-2-yl]acetaldehyde?
2-[1-[2-hydroxyethyl(methyl)amino]-4-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-2-yl]acetaldehyde has a molecular weight of 451.51 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-hydroxyethyl(methyl)amino]-4-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-2-yl]acetaldehyde is sourced from PubChem (CID 145445568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).