3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide

C27H39N5O4S — CID 42639789

IUPAC3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide
SMILESCCc1cc(-c2noc(-c3cc(C)c(CN(CC)CC)s3)n2)cc(C)c1OCC(O)CNC(=O)CCN
InChIInChI=1S/C27H39N5O4S/c1-6-19-13-20(11-18(5)25(19)35-16-21(33)14-29-24(34)9-10-28)26-30-27(36-31-26)22-12-17(4)23(37-22)15-32(7-2)8-3/h11-13,21,33H,6-10,14-16,28H2,1-5H3,(H,29,34)
InChIKeyAJYPDYCQOXTQLM-UHFFFAOYSA-N
MW529.71 g/mol
LogP3.69
Rot. Bonds14

About 3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide

3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide (PubChem CID 42639789) has the molecular formula C27H39N5O4S and a molecular weight of 529.71 g/mol. Its IUPAC name is 3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide
PubChem CID42639789
Molecular FormulaC27H39N5O4S
Molecular Weight529.71 g/mol
Exact Mass529.27
IUPAC Name3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide
SMILESCCc1cc(-c2noc(-c3cc(C)c(CN(CC)CC)s3)n2)cc(C)c1OCC(O)CNC(=O)CCN
InChIInChI=1S/C27H39N5O4S/c1-6-19-13-20(11-18(5)25(19)35-16-21(33)14-29-24(34)9-10-28)26-30-27(36-31-26)22-12-17(4)23(37-22)15-32(7-2)8-3/h11-13,21,33H,6-10,14-16,28H2,1-5H3,(H,29,34)
InChIKeyAJYPDYCQOXTQLM-UHFFFAOYSA-N
XLogP3.69
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide?
The IUPAC name of 3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide (CID 42639789) is 3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide.
What is the SMILES notation for 3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide?
The canonical SMILES for 3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide is CCc1cc(-c2noc(-c3cc(C)c(CN(CC)CC)s3)n2)cc(C)c1OCC(O)CNC(=O)CCN.
What is the InChIKey of 3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide?
The InChIKey is AJYPDYCQOXTQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O4S/c1-6-19-13-20(11-18(5)25(19)35-16-21(33)14-29-24(34)9-10-28)26-30-27(36-31-26)22-12-17(4)23(37-22)15-32(7-2)8-3/h11-13,21,33H,6-10,14-16,28H2,1-5H3,(H,29,34).
What are the key properties of 3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide?
3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide has a molecular weight of 529.71 g/mol, XLogP of 3.69, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]propanamide is sourced from PubChem (CID 42639789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).