1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C26H32N4O3 — CID 40790479

IUPAC1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESO=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H32N4O3/c31-25(28-17-15-27(16-18-28)21-9-3-1-4-10-21)20-30-19-24(26(32)29-13-7-2-8-14-29)33-23-12-6-5-11-22(23)30/h1,3-6,9-12,24H,2,7-8,13-20H2/t24-/m0/s1
InChIKeyJPRRBRIITKYPEB-DEOSSOPVSA-N
MW448.57 g/mol
LogP2.62
Rot. Bonds4

About 1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 40790479) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID40790479
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESO=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H32N4O3/c31-25(28-17-15-27(16-18-28)21-9-3-1-4-10-21)20-30-19-24(26(32)29-13-7-2-8-14-29)33-23-12-6-5-11-22(23)30/h1,3-6,9-12,24H,2,7-8,13-20H2/t24-/m0/s1
InChIKeyJPRRBRIITKYPEB-DEOSSOPVSA-N
XLogP2.62
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone 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

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 39991485
2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 46615381
2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 41170724
4-[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 45355006
2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone
CID 25410523
1-(2,3-dihydroindol-1-yl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9157107
N-(2,6-diethylphenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668563
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 55412393
N-(benzylcarbamoyl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 46615398
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
N-naphthalen-1-yl-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 41189289
N-ethyl-N-(2-methylphenyl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 43036486

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 40790479) is 1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is JPRRBRIITKYPEB-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32N4O3/c31-25(28-17-15-27(16-18-28)21-9-3-1-4-10-21)20-30-19-24(26(32)29-13-7-2-8-14-29)33-23-12-6-5-11-22(23)30/h1,3-6,9-12,24H,2,7-8,13-20H2/t24-/m0/s1.
What are the key properties of 1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 448.57 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 40790479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).