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

C19H22N4O4S — CID 27125233

IUPAC2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCCN(Cc3nnc(-c4ccco4)o3)CC2)cc1
InChIInChI=1S/C19H22N4O4S/c1-15-5-7-16(8-6-15)28(24,25)23-10-3-9-22(11-12-23)14-18-20-21-19(27-18)17-4-2-13-26-17/h2,4-8,13H,3,9-12,14H2,1H3
InChIKeyPBBNYWYORKJOIP-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.53
Rot. Bonds5

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

2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 27125233) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID27125233
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCCN(Cc3nnc(-c4ccco4)o3)CC2)cc1
InChIInChI=1S/C19H22N4O4S/c1-15-5-7-16(8-6-15)28(24,25)23-10-3-9-22(11-12-23)14-18-20-21-19(27-18)17-4-2-13-26-17/h2,4-8,13H,3,9-12,14H2,1H3
InChIKeyPBBNYWYORKJOIP-UHFFFAOYSA-N
XLogP2.53
TPSA92.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(furan-2-yl)-5-[[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 9393493
1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 3743915
2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 8796754
2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 9442964
2-(furan-2-yl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 53497956
[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 37084291
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8692407
2-(furan-2-yl)-5-(piperazin-1-ylmethyl)-1,3,4-oxadiazole
CID 43090469
1-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylazepan-4-ol
CID 107408294
1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 78818485
furan-2-yl-[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone
CID 26495653
1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
CID 23852790

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole (CID 27125233) is 2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CCCN(Cc3nnc(-c4ccco4)o3)CC2)cc1.
What is the InChIKey of 2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is PBBNYWYORKJOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-15-5-7-16(8-6-15)28(24,25)23-10-3-9-22(11-12-23)14-18-20-21-19(27-18)17-4-2-13-26-17/h2,4-8,13H,3,9-12,14H2,1H3.
What are the key properties of 2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 402.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 27125233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).