5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole

C24H29N5O — CID 53182085

IUPAC5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole
SMILESC=Cc1ccc(CN2CCCN(c3ncccc3-c3nc(CCC)no3)CC2)cc1
InChIInChI=1S/C24H29N5O/c1-3-7-22-26-24(30-27-22)21-8-5-13-25-23(21)29-15-6-14-28(16-17-29)18-20-11-9-19(4-2)10-12-20/h4-5,8-13H,2-3,6-7,14-18H2,1H3
InChIKeyCMKRTLPXHSENFA-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.44
Rot. Bonds7

About 5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole

5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole (PubChem CID 53182085) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole
PubChem CID53182085
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole
SMILESC=Cc1ccc(CN2CCCN(c3ncccc3-c3nc(CCC)no3)CC2)cc1
InChIInChI=1S/C24H29N5O/c1-3-7-22-26-24(30-27-22)21-8-5-13-25-23(21)29-15-6-14-28(16-17-29)18-20-11-9-19(4-2)10-12-20/h4-5,8-13H,2-3,6-7,14-18H2,1H3
InChIKeyCMKRTLPXHSENFA-UHFFFAOYSA-N
XLogP4.44
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole (CID 53182085) is 5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole is C=Cc1ccc(CN2CCCN(c3ncccc3-c3nc(CCC)no3)CC2)cc1.
What is the InChIKey of 5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole?
The InChIKey is CMKRTLPXHSENFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-3-7-22-26-24(30-27-22)21-8-5-13-25-23(21)29-15-6-14-28(16-17-29)18-20-11-9-19(4-2)10-12-20/h4-5,8-13H,2-3,6-7,14-18H2,1H3.
What are the key properties of 5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole?
5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 403.53 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 53182085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).