N-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C22H25N3O3S — CID 1134801

IUPACN-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)(C)c1ccc(OCc2nnc(SCC(=O)NCc3ccccc3)o2)cc1
InChIInChI=1S/C22H25N3O3S/c1-22(2,3)17-9-11-18(12-10-17)27-14-20-24-25-21(28-20)29-15-19(26)23-13-16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,23,26)
InChIKeyJQVIBJDGXLAZJR-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.35
Rot. Bonds8

About N-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 1134801) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID1134801
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)(C)c1ccc(OCc2nnc(SCC(=O)NCc3ccccc3)o2)cc1
InChIInChI=1S/C22H25N3O3S/c1-22(2,3)17-9-11-18(12-10-17)27-14-20-24-25-21(28-20)29-15-19(26)23-13-16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,23,26)
InChIKeyJQVIBJDGXLAZJR-UHFFFAOYSA-N
XLogP4.35
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1134820
2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263404
2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 2350649
2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-methylacetamide
CID 9404514
2-(4-chlorophenoxy)-N-[[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 3238542
N-butyl-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78763983
2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263383
N-(4-fluorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1157896
N-benzyl-2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126390044
2-[(4-tert-butylphenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 52576949
N-benzyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 39921985
2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide
CID 9404518

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 1134801) is N-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(C)(C)c1ccc(OCc2nnc(SCC(=O)NCc3ccccc3)o2)cc1.
What is the InChIKey of N-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is JQVIBJDGXLAZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-22(2,3)17-9-11-18(12-10-17)27-14-20-24-25-21(28-20)29-15-19(26)23-13-16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,23,26).
What are the key properties of N-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1134801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).