N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C25H25N3O5S — CID 177374549

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(COc3ccc4ccccc4c3)o2)cc1OC
InChIInChI=1S/C25H25N3O5S/c1-30-21-10-7-17(13-22(21)31-2)11-12-26-23(29)16-34-25-28-27-24(33-25)15-32-20-9-8-18-5-3-4-6-19(18)14-20/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,26,29)
InChIKeyMRXIFQXDLDUKDO-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.27
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 177374549) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID177374549
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(COc3ccc4ccccc4c3)o2)cc1OC
InChIInChI=1S/C25H25N3O5S/c1-30-21-10-7-17(13-22(21)31-2)11-12-26-23(29)16-34-25-28-27-24(33-25)15-32-20-9-8-18-5-3-4-6-19(18)14-20/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,26,29)
InChIKeyMRXIFQXDLDUKDO-UHFFFAOYSA-N
XLogP4.27
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 177374549) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nnc(COc3ccc4ccccc4c3)o2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is MRXIFQXDLDUKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-30-21-10-7-17(13-22(21)31-2)11-12-26-23(29)16-34-25-28-27-24(33-25)15-32-20-9-8-18-5-3-4-6-19(18)14-20/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,26,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 479.56 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 177374549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).