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

C22H21N3O2 — CID 31947211

IUPAC4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C22H21N3O2/c23-15-17-7-5-16(6-8-17)9-10-21(26)25-13-11-18(12-14-25)22-24-19-3-1-2-4-20(19)27-22/h1-8,18H,9-14H2
InChIKeyVQZLDPBTIOILME-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.04
Rot. Bonds4

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

4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile (PubChem CID 31947211) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile
PubChem CID31947211
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C22H21N3O2/c23-15-17-7-5-16(6-8-17)9-10-21(26)25-13-11-18(12-14-25)22-24-19-3-1-2-4-20(19)27-22/h1-8,18H,9-14H2
InChIKeyVQZLDPBTIOILME-UHFFFAOYSA-N
XLogP4.04
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 17409570
4-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
CID 55733706
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 31186982
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861
3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-cyanophenyl)propanamide
CID 55521712
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-chlorophenoxy)propan-1-one
CID 55704465
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 29360167
3-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
CID 31363088
N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide
CID 25495650
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94123933
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 31187475
N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 17460898

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile (CID 31947211) is 4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile is N#Cc1ccc(CCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of 4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile?
The InChIKey is VQZLDPBTIOILME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c23-15-17-7-5-16(6-8-17)9-10-21(26)25-13-11-18(12-14-25)22-24-19-3-1-2-4-20(19)27-22/h1-8,18H,9-14H2.
What are the key properties of 4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile?
4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile has a molecular weight of 359.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile is sourced from PubChem (CID 31947211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).