N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide

C24H31N3O4S — CID 55550163

IUPACN-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
SMILESCCCOc1ccc(CN(CCC)C(=O)CCc2nnc(-c3ccsc3)o2)cc1OCC
InChIInChI=1S/C24H31N3O4S/c1-4-12-27(16-18-7-8-20(30-13-5-2)21(15-18)29-6-3)23(28)10-9-22-25-26-24(31-22)19-11-14-32-17-19/h7-8,11,14-15,17H,4-6,9-10,12-13,16H2,1-3H3
InChIKeyVYHMXZMFAQSDJZ-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.36
Rot. Bonds13

About N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide

N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide (PubChem CID 55550163) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
PubChem CID55550163
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
SMILESCCCOc1ccc(CN(CCC)C(=O)CCc2nnc(-c3ccsc3)o2)cc1OCC
InChIInChI=1S/C24H31N3O4S/c1-4-12-27(16-18-7-8-20(30-13-5-2)21(15-18)29-6-3)23(28)10-9-22-25-26-24(31-22)19-11-14-32-17-19/h7-8,11,14-15,17H,4-6,9-10,12-13,16H2,1-3H3
InChIKeyVYHMXZMFAQSDJZ-UHFFFAOYSA-N
XLogP5.36
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide?
The IUPAC name of N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide (CID 55550163) is N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide.
What is the SMILES notation for N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide?
The canonical SMILES for N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide is CCCOc1ccc(CN(CCC)C(=O)CCc2nnc(-c3ccsc3)o2)cc1OCC.
What is the InChIKey of N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide?
The InChIKey is VYHMXZMFAQSDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-4-12-27(16-18-7-8-20(30-13-5-2)21(15-18)29-6-3)23(28)10-9-22-25-26-24(31-22)19-11-14-32-17-19/h7-8,11,14-15,17H,4-6,9-10,12-13,16H2,1-3H3.
What are the key properties of N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide?
N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide has a molecular weight of 457.60 g/mol, XLogP of 5.36, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide is sourced from PubChem (CID 55550163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).