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

C20H19BrN4O2 — CID 95099739

IUPAC4-bromo-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
SMILESO=C(N[C@@H](c1ccccc1)c1nnc(N2CCCC2)o1)c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN4O2/c21-16-10-8-15(9-11-16)18(26)22-17(14-6-2-1-3-7-14)19-23-24-20(27-19)25-12-4-5-13-25/h1-3,6-11,17H,4-5,12-13H2,(H,22,26)/t17-/m0/s1
InChIKeyPYACQWZXVRTRJJ-KRWDZBQOSA-N
MW427.30 g/mol
LogP3.95
Rot. Bonds5

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

4-bromo-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide (PubChem CID 95099739) has the molecular formula C20H19BrN4O2 and a molecular weight of 427.30 g/mol. Its IUPAC name is 4-bromo-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
PubChem CID95099739
Molecular FormulaC20H19BrN4O2
Molecular Weight427.30 g/mol
Exact Mass426.07
IUPAC Name4-bromo-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
SMILESO=C(N[C@@H](c1ccccc1)c1nnc(N2CCCC2)o1)c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN4O2/c21-16-10-8-15(9-11-16)18(26)22-17(14-6-2-1-3-7-14)19-23-24-20(27-19)25-12-4-5-13-25/h1-3,6-11,17H,4-5,12-13H2,(H,22,26)/t17-/m0/s1
InChIKeyPYACQWZXVRTRJJ-KRWDZBQOSA-N
XLogP3.95
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 95099783
4-(dimethylamino)-N-[phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 53159586
2-bromo-N-[phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 53159583
3,5-dimethyl-N-[phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 53159600
3,4-difluoro-N-[phenyl-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 53159657
3,5-difluoro-N-[phenyl-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 53159662
2-methyl-N-[phenyl-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 53159686
2,4-dimethyl-N-[(S)-phenyl-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 95099897
N-[(R)-phenyl-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]cyclobutanecarboxamide
CID 95099882
2,5-difluoro-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 95099799
2,5-difluoro-N-[(R)-phenyl-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 95099906
2-ethoxy-N-[(R)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 95099750

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide?
The IUPAC name of 4-bromo-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide (CID 95099739) is 4-bromo-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide?
The canonical SMILES for 4-bromo-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide is O=C(N[C@@H](c1ccccc1)c1nnc(N2CCCC2)o1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide?
The InChIKey is PYACQWZXVRTRJJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19BrN4O2/c21-16-10-8-15(9-11-16)18(26)22-17(14-6-2-1-3-7-14)19-23-24-20(27-19)25-12-4-5-13-25/h1-3,6-11,17H,4-5,12-13H2,(H,22,26)/t17-/m0/s1.
What are the key properties of 4-bromo-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide?
4-bromo-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide has a molecular weight of 427.30 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide is sourced from PubChem (CID 95099739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).