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

C19H25N3O2 — CID 20972229

IUPAC[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(Cc2noc3ccccc23)CC1
InChIInChI=1S/C19H25N3O2/c23-19(15-6-2-1-3-7-15)22-12-10-21(11-13-22)14-17-16-8-4-5-9-18(16)24-20-17/h4-5,8-9,15H,1-3,6-7,10-14H2
InChIKeyPDTZGMFMSWKYTI-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.05
Rot. Bonds3

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

[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone (PubChem CID 20972229) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone
PubChem CID20972229
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(Cc2noc3ccccc23)CC1
InChIInChI=1S/C19H25N3O2/c23-19(15-6-2-1-3-7-15)22-12-10-21(11-13-22)14-17-16-8-4-5-9-18(16)24-20-17/h4-5,8-9,15H,1-3,6-7,10-14H2
InChIKeyPDTZGMFMSWKYTI-UHFFFAOYSA-N
XLogP3.05
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 99822723
[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 36880399
2-(1,2-benzoxazol-3-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 46612809
cyclobutyl-[4-[(5-naphthalen-1-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 42692005
cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone
CID 50822593
[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 20972211
N-(1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide
CID 46274751
cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 171329068
2-(1,2-benzoxazol-3-yl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421293
1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidine-2-carboxylic acid
CID 16789710

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone?
The IUPAC name of [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone (CID 20972229) is [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1CCN(Cc2noc3ccccc23)CC1.
What is the InChIKey of [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone?
The InChIKey is PDTZGMFMSWKYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c23-19(15-6-2-1-3-7-15)22-12-10-21(11-13-22)14-17-16-8-4-5-9-18(16)24-20-17/h4-5,8-9,15H,1-3,6-7,10-14H2.
What are the key properties of [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone?
[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone has a molecular weight of 327.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 20972229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).