2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile

C17H21N5O3S — CID 167760862

IUPAC2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCS(=O)(=O)Cc1noc(CN2CCCN(c3ccccc3C#N)CC2)n1
InChIInChI=1S/C17H21N5O3S/c1-26(23,24)13-16-19-17(25-20-16)12-21-7-4-8-22(10-9-21)15-6-3-2-5-14(15)11-18/h2-3,5-6H,4,7-10,12-13H2,1H3
InChIKeyKRJYXHCQLXPWNW-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.20
Rot. Bonds5

About 2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile

2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 167760862) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID167760862
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCS(=O)(=O)Cc1noc(CN2CCCN(c3ccccc3C#N)CC2)n1
InChIInChI=1S/C17H21N5O3S/c1-26(23,24)13-16-19-17(25-20-16)12-21-7-4-8-22(10-9-21)15-6-3-2-5-14(15)11-18/h2-3,5-6H,4,7-10,12-13H2,1H3
InChIKeyKRJYXHCQLXPWNW-UHFFFAOYSA-N
XLogP1.20
TPSA103.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile with MolForge

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Related Compounds

2-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]benzonitrile
CID 155949034
2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 86916728
3-(methylsulfonylmethyl)-5-(spiro[2H-indole-3,1'-cyclopentane]-1-ylmethyl)-1,2,4-oxadiazole
CID 71859854
5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 75374964
3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 126786239
3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 42530638
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 118795744
2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenol
CID 32825591
3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid
CID 54529486
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 1318256
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 47541076
2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile
CID 94452073

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile (CID 167760862) is 2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile is CS(=O)(=O)Cc1noc(CN2CCCN(c3ccccc3C#N)CC2)n1.
What is the InChIKey of 2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is KRJYXHCQLXPWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-26(23,24)13-16-19-17(25-20-16)12-21-7-4-8-22(10-9-21)15-6-3-2-5-14(15)11-18/h2-3,5-6H,4,7-10,12-13H2,1H3.
What are the key properties of 2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile?
2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 375.45 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 167760862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).