4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile

C20H19N3O — CID 17409570

IUPAC4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C20H19N3O/c21-13-15-5-7-16(8-6-15)14-23-11-9-17(10-12-23)20-22-18-3-1-2-4-19(18)24-20/h1-8,17H,9-12,14H2
InChIKeyLWSQUDUNSIPLHB-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.08
Rot. Bonds3

About 4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile

4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 17409570) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile
PubChem CID17409570
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C20H19N3O/c21-13-15-5-7-16(8-6-15)14-23-11-9-17(10-12-23)20-22-18-3-1-2-4-19(18)24-20/h1-8,17H,9-12,14H2
InChIKeyLWSQUDUNSIPLHB-UHFFFAOYSA-N
XLogP4.08
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile
CID 31947211
3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-cyanophenyl)propanamide
CID 55521712
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 162805835
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]methanol
CID 110009367
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
2-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]-1,3-benzoxazole
CID 17462415
4-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 75615193
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-benzylpiperidin-4-yl)propanamide
CID 55525539
4-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 75615380
2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole
CID 55410754
2-[1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole
CID 25366019
5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615042

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile (CID 17409570) is 4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(c3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of 4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is LWSQUDUNSIPLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c21-13-15-5-7-16(8-6-15)14-23-11-9-17(10-12-23)20-22-18-3-1-2-4-19(18)24-20/h1-8,17H,9-12,14H2.
What are the key properties of 4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile?
4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 317.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 17409570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).