N-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C21H23N3O3S — CID 4036551

IUPACN-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)o2)c1
InChIInChI=1S/C21H23N3O3S/c1-21(2,3)15-8-10-16(11-9-15)22-18(25)13-28-20-24-23-19(27-20)14-6-5-7-17(12-14)26-4/h5-12H,13H2,1-4H3,(H,22,25)
InChIKeyDTDSSUOWEWZZAP-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.77
Rot. Bonds6

About N-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4036551) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID4036551
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)o2)c1
InChIInChI=1S/C21H23N3O3S/c1-21(2,3)15-8-10-16(11-9-15)22-18(25)13-28-20-24-23-19(27-20)14-6-5-7-17(12-14)26-4/h5-12H,13H2,1-4H3,(H,22,25)
InChIKeyDTDSSUOWEWZZAP-UHFFFAOYSA-N
XLogP4.77
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4314806
N-(2,6-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3904929
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5182093
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide
CID 4026797
2-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 35300406
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861528
N-(2,5-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5109261
N-(2,4-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4023777
N-(4-tert-butylphenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4312624
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1311004
N-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1112961
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 3526516

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4036551) is N-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)o2)c1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is DTDSSUOWEWZZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-21(2,3)15-8-10-16(11-9-15)22-18(25)13-28-20-24-23-19(27-20)14-6-5-7-17(12-14)26-4/h5-12H,13H2,1-4H3,(H,22,25).
What are the key properties of N-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 397.50 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4036551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).