3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide

C18H17BrN4O2 — CID 146021000

IUPAC3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide
SMILESNC(=O)CCc1ccccc1Nc1nnc(Cc2ccc(Br)cc2)o1
InChIInChI=1S/C18H17BrN4O2/c19-14-8-5-12(6-9-14)11-17-22-23-18(25-17)21-15-4-2-1-3-13(15)7-10-16(20)24/h1-6,8-9H,7,10-11H2,(H2,20,24)(H,21,23)
InChIKeyDYXDHKLZJLEVQL-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.58
Rot. Bonds7

About 3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide

3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide (PubChem CID 146021000) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide
PubChem CID146021000
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC Name3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide
SMILESNC(=O)CCc1ccccc1Nc1nnc(Cc2ccc(Br)cc2)o1
InChIInChI=1S/C18H17BrN4O2/c19-14-8-5-12(6-9-14)11-17-22-23-18(25-17)21-15-4-2-1-3-13(15)7-10-16(20)24/h1-6,8-9H,7,10-11H2,(H2,20,24)(H,21,23)
InChIKeyDYXDHKLZJLEVQL-UHFFFAOYSA-N
XLogP3.58
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide?
The IUPAC name of 3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide (CID 146021000) is 3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide.
What is the SMILES notation for 3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide?
The canonical SMILES for 3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide is NC(=O)CCc1ccccc1Nc1nnc(Cc2ccc(Br)cc2)o1.
What is the InChIKey of 3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide?
The InChIKey is DYXDHKLZJLEVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c19-14-8-5-12(6-9-14)11-17-22-23-18(25-17)21-15-4-2-1-3-13(15)7-10-16(20)24/h1-6,8-9H,7,10-11H2,(H2,20,24)(H,21,23).
What are the key properties of 3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide?
3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide has a molecular weight of 401.26 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 146021000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).