4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

C28H28N4O2 — CID 24607379

IUPAC4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCc1ccccc1-c1nnc(-c2ccc(C(=O)NCc3ccccc3CN3CCCC3)cc2)o1
InChIInChI=1S/C28H28N4O2/c1-20-8-2-5-11-25(20)28-31-30-27(34-28)22-14-12-21(13-15-22)26(33)29-18-23-9-3-4-10-24(23)19-32-16-6-7-17-32/h2-5,8-15H,6-7,16-19H2,1H3,(H,29,33)
InChIKeyYTFCXBUWAMJKFA-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.24
Rot. Bonds7

About 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 24607379) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID24607379
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCc1ccccc1-c1nnc(-c2ccc(C(=O)NCc3ccccc3CN3CCCC3)cc2)o1
InChIInChI=1S/C28H28N4O2/c1-20-8-2-5-11-25(20)28-31-30-27(34-28)22-14-12-21(13-15-22)26(33)29-18-23-9-3-4-10-24(23)19-32-16-6-7-17-32/h2-5,8-15H,6-7,16-19H2,1H3,(H,29,33)
InChIKeyYTFCXBUWAMJKFA-UHFFFAOYSA-N
XLogP5.24
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (CID 24607379) is 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is Cc1ccccc1-c1nnc(-c2ccc(C(=O)NCc3ccccc3CN3CCCC3)cc2)o1.
What is the InChIKey of 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is YTFCXBUWAMJKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-20-8-2-5-11-25(20)28-31-30-27(34-28)22-14-12-21(13-15-22)26(33)29-18-23-9-3-4-10-24(23)19-32-16-6-7-17-32/h2-5,8-15H,6-7,16-19H2,1H3,(H,29,33).
What are the key properties of 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 452.56 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 24607379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).