5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one

C41H65N5O4 — CID 69024449

IUPAC5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESO=C(CCCCC1CCCCC1)N1CCN(C2CCCCC2)CC1.O=C(CCn1c(=O)oc2ccccc21)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H38N2O.C20H27N3O3/c24-21(14-8-7-11-19-9-3-1-4-10-19)23-17-15-22(16-18-23)20-12-5-2-6-13-20;24-19(10-11-23-17-8-4-5-9-18(17)26-20(23)25)22-14-12-21(13-15-22)16-6-2-1-3-7-16/h19-20H,1-18H2;4-5,8-9,16H,1-3,6-7,10-15H2
InChIKeyWDRTWNNWKFEADG-UHFFFAOYSA-N
MW692.00 g/mol
LogP7.07
Rot. Bonds10

About 5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one

5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one (PubChem CID 69024449) has the molecular formula C41H65N5O4 and a molecular weight of 692.00 g/mol. Its IUPAC name is 5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
PubChem CID69024449
Molecular FormulaC41H65N5O4
Molecular Weight692.00 g/mol
Exact Mass691.50
IUPAC Name5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESO=C(CCCCC1CCCCC1)N1CCN(C2CCCCC2)CC1.O=C(CCn1c(=O)oc2ccccc21)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H38N2O.C20H27N3O3/c24-21(14-8-7-11-19-9-3-1-4-10-19)23-17-15-22(16-18-23)20-12-5-2-6-13-20;24-19(10-11-23-17-8-4-5-9-18(17)26-20(23)25)22-14-12-21(13-15-22)16-6-2-1-3-7-16/h19-20H,1-18H2;4-5,8-9,16H,1-3,6-7,10-15H2
InChIKeyWDRTWNNWKFEADG-UHFFFAOYSA-N
XLogP7.07
TPSA82.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.00
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 97342927
3-[3-oxo-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 55379515
3-[3-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 3683349
3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 18170258
3-[3-[4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 3860324
3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 7964146
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18110295
3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 95348365
3-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 45355422
3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 9022789
3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 27757732
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one (CID 69024449) is 5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one is O=C(CCCCC1CCCCC1)N1CCN(C2CCCCC2)CC1.O=C(CCn1c(=O)oc2ccccc21)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
The InChIKey is WDRTWNNWKFEADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O.C20H27N3O3/c24-21(14-8-7-11-19-9-3-1-4-10-19)23-17-15-22(16-18-23)20-12-5-2-6-13-20;24-19(10-11-23-17-8-4-5-9-18(17)26-20(23)25)22-14-12-21(13-15-22)16-6-2-1-3-7-16/h19-20H,1-18H2;4-5,8-9,16H,1-3,6-7,10-15H2.
What are the key properties of 5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one has a molecular weight of 692.00 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 69024449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).