2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

C19H22ClFN4O3 — CID 143766615

IUPAC2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
SMILESO=C(CN1CCN(C(/C=C\CCl)=C/CF)CC1)Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C19H22ClFN4O3/c20-6-1-2-15(5-7-21)25-10-8-24(9-11-25)13-18(26)22-14-3-4-16-17(12-14)28-19(27)23-16/h1-5,12H,6-11,13H2,(H,22,26)(H,23,27)/b2-1-,15-5+
InChIKeyFFWHLACBEWNEMZ-LZGIOZQQSA-N
MW408.86 g/mol
LogP2.33
Rot. Bonds7

About 2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (PubChem CID 143766615) has the molecular formula C19H22ClFN4O3 and a molecular weight of 408.86 g/mol. Its IUPAC name is 2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
PubChem CID143766615
Molecular FormulaC19H22ClFN4O3
Molecular Weight408.86 g/mol
Exact Mass408.14
IUPAC Name2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
SMILESO=C(CN1CCN(C(/C=C\CCl)=C/CF)CC1)Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C19H22ClFN4O3/c20-6-1-2-15(5-7-21)25-10-8-24(9-11-25)13-18(26)22-14-3-4-16-17(12-14)28-19(27)23-16/h1-5,12H,6-11,13H2,(H,22,26)(H,23,27)/b2-1-,15-5+
InChIKeyFFWHLACBEWNEMZ-LZGIOZQQSA-N
XLogP2.33
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

3-chloro-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 11543243
4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110838149
5-(4-fluorophenyl)-5-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)pentanamide
CID 110616402
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate
CID 110662078
3-(4-methylphenyl)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 110616374
2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 25196005
3-(4-methylphenyl)sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 110616370
2-[1-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 25257107
2-[1-(4-fluorophenyl)piperidin-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 25256884
2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 115175381
2-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 4975216
N-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 134019747

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The IUPAC name of 2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (CID 143766615) is 2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.
What is the SMILES notation for 2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The canonical SMILES for 2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is O=C(CN1CCN(C(/C=C\CCl)=C/CF)CC1)Nc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The InChIKey is FFWHLACBEWNEMZ-LZGIOZQQSA-N. The full InChI is InChI=1S/C19H22ClFN4O3/c20-6-1-2-15(5-7-21)25-10-8-24(9-11-25)13-18(26)22-14-3-4-16-17(12-14)28-19(27)23-16/h1-5,12H,6-11,13H2,(H,22,26)(H,23,27)/b2-1-,15-5+.
What are the key properties of 2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide has a molecular weight of 408.86 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is sourced from PubChem (CID 143766615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).