3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide

C25H26N4O5S — CID 88532254

IUPAC3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
SMILESCCc1nnc(-c2ccc(Oc3cc(OC(C)COC)cc(C(=O)Nc4nc(C)cs4)c3)cc2)o1
InChIInChI=1S/C25H26N4O5S/c1-5-22-28-29-24(34-22)17-6-8-19(9-7-17)33-21-11-18(10-20(12-21)32-16(3)13-31-4)23(30)27-25-26-15(2)14-35-25/h6-12,14,16H,5,13H2,1-4H3,(H,26,27,30)
InChIKeyNZKDIDINSDXLRO-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.52
Rot. Bonds10

About 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide

3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 88532254) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID88532254
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
SMILESCCc1nnc(-c2ccc(Oc3cc(OC(C)COC)cc(C(=O)Nc4nc(C)cs4)c3)cc2)o1
InChIInChI=1S/C25H26N4O5S/c1-5-22-28-29-24(34-22)17-6-8-19(9-7-17)33-21-11-18(10-20(12-21)32-16(3)13-31-4)23(30)27-25-26-15(2)14-35-25/h6-12,14,16H,5,13H2,1-4H3,(H,26,27,30)
InChIKeyNZKDIDINSDXLRO-UHFFFAOYSA-N
XLogP5.52
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide (CID 88532254) is 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide is CCc1nnc(-c2ccc(Oc3cc(OC(C)COC)cc(C(=O)Nc4nc(C)cs4)c3)cc2)o1.
What is the InChIKey of 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is NZKDIDINSDXLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-5-22-28-29-24(34-22)17-6-8-19(9-7-17)33-21-11-18(10-20(12-21)32-16(3)13-31-4)23(30)27-25-26-15(2)14-35-25/h6-12,14,16H,5,13H2,1-4H3,(H,26,27,30).
What are the key properties of 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 494.57 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 88532254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).