4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile

C19H18N4O3S — CID 26668230

IUPAC4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C19H18N4O3S/c20-13-15-5-7-16(8-6-15)27(24,25)23-11-9-22(10-12-23)14-19-21-17-3-1-2-4-18(17)26-19/h1-8H,9-12,14H2
InChIKeyQGSWMGYKOVNMAK-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.21
Rot. Bonds4

About 4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 26668230) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID26668230
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C19H18N4O3S/c20-13-15-5-7-16(8-6-15)27(24,25)23-11-9-22(10-12-23)14-19-21-17-3-1-2-4-18(17)26-19/h1-8H,9-12,14H2
InChIKeyQGSWMGYKOVNMAK-UHFFFAOYSA-N
XLogP2.21
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 37067366
4-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55625627
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3712210
4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 24556213
4-(1,3-benzoxazol-2-ylmethyl)benzonitrile
CID 12624564
4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545215
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 51178795
3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9428258
4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 91800813
2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 9347886
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole
CID 40782819

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile (CID 26668230) is 4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of 4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is QGSWMGYKOVNMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c20-13-15-5-7-16(8-6-15)27(24,25)23-11-9-22(10-12-23)14-19-21-17-3-1-2-4-18(17)26-19/h1-8H,9-12,14H2.
What are the key properties of 4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 382.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 26668230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).