3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C25H26N4O4S — CID 123509027

IUPAC3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCCC2=O)c(Oc2ccc(-c3nnc(C4CCOCC4)s3)cc2)c1
InChIInChI=1S/C25H26N4O4S/c26-23(31)18-3-4-19(15-29-11-1-2-22(29)30)21(14-18)33-20-7-5-16(6-8-20)24-27-28-25(34-24)17-9-12-32-13-10-17/h3-8,14,17H,1-2,9-13,15H2,(H2,26,31)
InChIKeyIOTJIKNHVXUXQA-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.11
Rot. Bonds7

About 3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 123509027) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
PubChem CID123509027
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCCC2=O)c(Oc2ccc(-c3nnc(C4CCOCC4)s3)cc2)c1
InChIInChI=1S/C25H26N4O4S/c26-23(31)18-3-4-19(15-29-11-1-2-22(29)30)21(14-18)33-20-7-5-16(6-8-20)24-27-28-25(34-24)17-9-12-32-13-10-17/h3-8,14,17H,1-2,9-13,15H2,(H2,26,31)
InChIKeyIOTJIKNHVXUXQA-UHFFFAOYSA-N
XLogP4.11
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The IUPAC name of 3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 123509027) is 3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.
What is the SMILES notation for 3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The canonical SMILES for 3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is NC(=O)c1ccc(CN2CCCC2=O)c(Oc2ccc(-c3nnc(C4CCOCC4)s3)cc2)c1.
What is the InChIKey of 3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The InChIKey is IOTJIKNHVXUXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c26-23(31)18-3-4-19(15-29-11-1-2-22(29)30)21(14-18)33-20-7-5-16(6-8-20)24-27-28-25(34-24)17-9-12-32-13-10-17/h3-8,14,17H,1-2,9-13,15H2,(H2,26,31).
What are the key properties of 3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 478.57 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 123509027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).