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

C22H25N3O3S — CID 4303657

IUPACN-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)cc1
InChIInChI=1S/C22H25N3O3S/c1-15-7-10-18(13-16(15)2)23-20(26)14-29-22-25-24-21(28-22)6-4-5-17-8-11-19(27-3)12-9-17/h7-13H,4-6,14H2,1-3H3,(H,23,26)
InChIKeyPKJYYOGRHWGJBE-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.60
Rot. Bonds9

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

N-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4303657) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID4303657
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)cc1
InChIInChI=1S/C22H25N3O3S/c1-15-7-10-18(13-16(15)2)23-20(26)14-29-22-25-24-21(28-22)6-4-5-17-8-11-19(27-3)12-9-17/h7-13H,4-6,14H2,1-3H3,(H,23,26)
InChIKeyPKJYYOGRHWGJBE-UHFFFAOYSA-N
XLogP4.60
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4303657) is N-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is PKJYYOGRHWGJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-7-10-18(13-16(15)2)23-20(26)14-29-22-25-24-21(28-22)6-4-5-17-8-11-19(27-3)12-9-17/h7-13H,4-6,14H2,1-3H3,(H,23,26).
What are the key properties of N-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4303657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).