2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide

C22H19N3O4S — CID 55764742

IUPAC2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
SMILESCC(C)(C)c1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)o1
InChIInChI=1S/C22H19N3O4S/c1-22(2,3)20-24-25-21(29-20)30-11-16(26)23-15-10-6-9-14-17(15)19(28)13-8-5-4-7-12(13)18(14)27/h4-10H,11H2,1-3H3,(H,23,26)
InChIKeyNQHQZGDKWWXEJM-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.87
Rot. Bonds4

About 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide

2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide (PubChem CID 55764742) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
PubChem CID55764742
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
SMILESCC(C)(C)c1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)o1
InChIInChI=1S/C22H19N3O4S/c1-22(2,3)20-24-25-21(29-20)30-11-16(26)23-15-10-6-9-14-17(15)19(28)13-8-5-4-7-12(13)18(14)27/h4-10H,11H2,1-3H3,(H,23,26)
InChIKeyNQHQZGDKWWXEJM-UHFFFAOYSA-N
XLogP3.87
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-iodophenyl)acetamide
CID 55765204
2-[[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-N-cyclopentylbenzamide
CID 55764860
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 55765016
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 30359719
N-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4828384
N-(9,10-dioxoanthracen-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425207
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 23100673
N-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4137000
N-(2-hydroxyphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3999454
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 135514872
N-(9,10-dioxoanthracen-1-yl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17337285

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide?
The IUPAC name of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide (CID 55764742) is 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide.
What is the SMILES notation for 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide?
The canonical SMILES for 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide is CC(C)(C)c1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)o1.
What is the InChIKey of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide?
The InChIKey is NQHQZGDKWWXEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-22(2,3)20-24-25-21(29-20)30-11-16(26)23-15-10-6-9-14-17(15)19(28)13-8-5-4-7-12(13)18(14)27/h4-10H,11H2,1-3H3,(H,23,26).
What are the key properties of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide?
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide has a molecular weight of 421.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide is sourced from PubChem (CID 55764742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).