[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

C20H22N4O3 — CID 37084291

IUPAC[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(Cc3nnc(-c4ccco4)o3)CC2)c1
InChIInChI=1S/C20H22N4O3/c1-15-5-2-6-16(13-15)20(25)24-9-4-8-23(10-11-24)14-18-21-22-19(27-18)17-7-3-12-26-17/h2-3,5-7,12-13H,4,8-11,14H2,1H3
InChIKeyDXPDCXSRCLMAPE-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.99
Rot. Bonds4

About [4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (PubChem CID 37084291) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is [4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
PubChem CID37084291
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(Cc3nnc(-c4ccco4)o3)CC2)c1
InChIInChI=1S/C20H22N4O3/c1-15-5-2-6-16(13-15)20(25)24-9-4-8-23(10-11-24)14-18-21-22-19(27-18)17-7-3-12-26-17/h2-3,5-7,12-13H,4,8-11,14H2,1H3
InChIKeyDXPDCXSRCLMAPE-UHFFFAOYSA-N
XLogP2.99
TPSA75.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone with MolForge

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Related Compounds

(3-methylphenyl)-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 110395665
(4-ethylphenyl)-[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone
CID 35127035
(4-fluorophenyl)-[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone
CID 36875761
furan-2-yl-[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone
CID 26495653
2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
CID 27125233
1-[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 35486547
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
[2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 166256369
2-(furan-2-yl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 53497956
(3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 37085029
2-(furan-2-yl)-5-(piperazin-1-ylmethyl)-1,3,4-oxadiazole
CID 43090469

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (CID 37084291) is [4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCN(Cc3nnc(-c4ccco4)o3)CC2)c1.
What is the InChIKey of [4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The InChIKey is DXPDCXSRCLMAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-15-5-2-6-16(13-15)20(25)24-9-4-8-23(10-11-24)14-18-21-22-19(27-18)17-7-3-12-26-17/h2-3,5-7,12-13H,4,8-11,14H2,1H3.
What are the key properties of [4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone has a molecular weight of 366.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 37084291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).