N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C25H26F2N4O5 — CID 57209976

IUPACN-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2cc(F)c(N3CCN(C(=O)C4COc5ccccc5O4)CC3)c(F)c2)NO1
InChIInChI=1S/C25H26F2N4O5/c1-15(32)28-13-17-12-20(29-36-17)16-10-18(26)24(19(27)11-16)30-6-8-31(9-7-30)25(33)23-14-34-21-4-2-3-5-22(21)35-23/h2-5,10-12,17,23,29H,6-9,13-14H2,1H3,(H,28,32)
InChIKeyGCWSPYBJDNDCOH-UHFFFAOYSA-N
MW500.50 g/mol
LogP1.83
Rot. Bonds5

About N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 57209976) has the molecular formula C25H26F2N4O5 and a molecular weight of 500.50 g/mol. Its IUPAC name is N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID57209976
Molecular FormulaC25H26F2N4O5
Molecular Weight500.50 g/mol
Exact Mass500.19
IUPAC NameN-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2cc(F)c(N3CCN(C(=O)C4COc5ccccc5O4)CC3)c(F)c2)NO1
InChIInChI=1S/C25H26F2N4O5/c1-15(32)28-13-17-12-20(29-36-17)16-10-18(26)24(19(27)11-16)30-6-8-31(9-7-30)25(33)23-14-34-21-4-2-3-5-22(21)35-23/h2-5,10-12,17,23,29H,6-9,13-14H2,1H3,(H,28,32)
InChIKeyGCWSPYBJDNDCOH-UHFFFAOYSA-N
XLogP1.83
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide 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

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide
CID 8710993
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 51231675
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(ethylamino)piperidin-1-yl]methanone
CID 60818054
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 90506732
methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate
CID 131740216
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777489

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 57209976) is N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1C=C(c2cc(F)c(N3CCN(C(=O)C4COc5ccccc5O4)CC3)c(F)c2)NO1.
What is the InChIKey of N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is GCWSPYBJDNDCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O5/c1-15(32)28-13-17-12-20(29-36-17)16-10-18(26)24(19(27)11-16)30-6-8-31(9-7-30)25(33)23-14-34-21-4-2-3-5-22(21)35-23/h2-5,10-12,17,23,29H,6-9,13-14H2,1H3,(H,28,32).
What are the key properties of N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 500.50 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 57209976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).