1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

C21H23FN4O5 — CID 143532122

IUPAC1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1F.O=CC(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H17FN2O.C9H6N2O4/c1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2;12-4-8(13)10-5-1-2-6-7(3-5)15-9(14)11-6/h3-4,9H,5-8H2,1-2H3;1-4H,(H,10,13)(H,11,14)
InChIKeyCHIURDPETLLXQF-UHFFFAOYSA-N
MW430.44 g/mol
LogP1.84
Rot. Bonds4

About 1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (PubChem CID 143532122) has the molecular formula C21H23FN4O5 and a molecular weight of 430.44 g/mol. Its IUPAC name is 1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.

Molecular Properties

Compound Name1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
PubChem CID143532122
Molecular FormulaC21H23FN4O5
Molecular Weight430.44 g/mol
Exact Mass430.17
IUPAC Name1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1F.O=CC(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H17FN2O.C9H6N2O4/c1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2;12-4-8(13)10-5-1-2-6-7(3-5)15-9(14)11-6/h3-4,9H,5-8H2,1-2H3;1-4H,(H,10,13)(H,11,14)
InChIKeyCHIURDPETLLXQF-UHFFFAOYSA-N
XLogP1.84
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(4-fluoro-3-hydroxyphenyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 143532041
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide
CID 25260087
1-(3,4-dimethoxyphenyl)-5-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide
CID 110608206
2-[1-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 25257107
1-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108866230
2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 115175381
2-[4-hydroxy-1-(4-propan-2-ylphenyl)piperidin-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 24809573
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide
CID 134308914
ethyl 2-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]acetate
CID 53304199
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 158080542
4-fluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18940679

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (CID 143532122) is 1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.
What is the SMILES notation for 1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The canonical SMILES for 1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is COc1cc(N2CCN(C)CC2)ccc1F.O=CC(=O)Nc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The InChIKey is CHIURDPETLLXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O.C9H6N2O4/c1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2;12-4-8(13)10-5-1-2-6-7(3-5)15-9(14)11-6/h3-4,9H,5-8H2,1-2H3;1-4H,(H,10,13)(H,11,14).
What are the key properties of 1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide has a molecular weight of 430.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is sourced from PubChem (CID 143532122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).