3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one

C25H28N4O4 — CID 97342927

IUPAC3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2ccccc21)N1CCN([C@H]2CCCN(c3ccccc3)C2=O)CC1
InChIInChI=1S/C25H28N4O4/c30-23(12-14-29-20-9-4-5-11-22(20)33-25(29)32)27-17-15-26(16-18-27)21-10-6-13-28(24(21)31)19-7-2-1-3-8-19/h1-5,7-9,11,21H,6,10,12-18H2/t21-/m0/s1
InChIKeyDARFEBDLBFRDDU-NRFANRHFSA-N
MW448.52 g/mol
LogP2.32
Rot. Bonds5

About 3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one

3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one (PubChem CID 97342927) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
PubChem CID97342927
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2ccccc21)N1CCN([C@H]2CCCN(c3ccccc3)C2=O)CC1
InChIInChI=1S/C25H28N4O4/c30-23(12-14-29-20-9-4-5-11-22(20)33-25(29)32)27-17-15-26(16-18-27)21-10-6-13-28(24(21)31)19-7-2-1-3-8-19/h1-5,7-9,11,21H,6,10,12-18H2/t21-/m0/s1
InChIKeyDARFEBDLBFRDDU-NRFANRHFSA-N
XLogP2.32
TPSA79.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

1-phenyl-3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]piperidin-2-one
CID 75473662
3-[3-oxo-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 55379515
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
(3R)-3-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1-phenylpiperidin-2-one
CID 97317129
(3R)-3-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]-1-phenylpiperidin-2-one
CID 97342909
3-[4-(2-aminoacetyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one;hydrochloride
CID 119323757
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-(4-aminobutanoyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one;hydrochloride
CID 119323783
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-(4-aminopentanoyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 120562652
3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 27757732
3-[3-[4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 3860324

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one (CID 97342927) is 3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one is O=C(CCn1c(=O)oc2ccccc21)N1CCN([C@H]2CCCN(c3ccccc3)C2=O)CC1.
What is the InChIKey of 3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one?
The InChIKey is DARFEBDLBFRDDU-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N4O4/c30-23(12-14-29-20-9-4-5-11-22(20)33-25(29)32)27-17-15-26(16-18-27)21-10-6-13-28(24(21)31)19-7-2-1-3-8-19/h1-5,7-9,11,21H,6,10,12-18H2/t21-/m0/s1.
What are the key properties of 3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one?
3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one has a molecular weight of 448.52 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 97342927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).