N-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide

C21H12ClN5O5 — CID 5387384

IUPACN-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide
SMILESN#CCC(=O)N/N=C1/C(=O)N(c2ccc(Cl)cc2)C(=O)C(=O)C1c1nc2ccccc2o1
InChIInChI=1S/C21H12ClN5O5/c22-11-5-7-12(8-6-11)27-20(30)17(26-25-15(28)9-10-23)16(18(29)21(27)31)19-24-13-3-1-2-4-14(13)32-19/h1-8,16H,9H2,(H,25,28)/b26-17+
InChIKeyWSXRGMYFBVJKDE-YZSQISJMSA-N
MW449.81 g/mol
LogP2.09
Rot. Bonds4

About N-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide

N-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide (PubChem CID 5387384) has the molecular formula C21H12ClN5O5 and a molecular weight of 449.81 g/mol. Its IUPAC name is N-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide
PubChem CID5387384
Molecular FormulaC21H12ClN5O5
Molecular Weight449.81 g/mol
Exact Mass449.05
IUPAC NameN-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide
SMILESN#CCC(=O)N/N=C1/C(=O)N(c2ccc(Cl)cc2)C(=O)C(=O)C1c1nc2ccccc2o1
InChIInChI=1S/C21H12ClN5O5/c22-11-5-7-12(8-6-11)27-20(30)17(26-25-15(28)9-10-23)16(18(29)21(27)31)19-24-13-3-1-2-4-14(13)32-19/h1-8,16H,9H2,(H,25,28)/b26-17+
InChIKeyWSXRGMYFBVJKDE-YZSQISJMSA-N
XLogP2.09
TPSA145.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.81
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea
CID 97298473
1-amino-3-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea
CID 5464919
(5Z)-4-(1,3-benzoxazol-2-yl)-1-(2-ethoxyphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione
CID 5387446
1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 29404753
N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide
CID 98388884
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide
CID 168522165
N-(1,3-benzoxazol-2-yl)-2-(4-chlorophenyl)acetamide
CID 90655333
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide
CID 21230853
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5408332
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 55680271
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 55680361
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 1388822

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide?
The IUPAC name of N-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide (CID 5387384) is N-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide.
What is the SMILES notation for N-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide?
The canonical SMILES for N-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide is N#CCC(=O)N/N=C1/C(=O)N(c2ccc(Cl)cc2)C(=O)C(=O)C1c1nc2ccccc2o1.
What is the InChIKey of N-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide?
The InChIKey is WSXRGMYFBVJKDE-YZSQISJMSA-N. The full InChI is InChI=1S/C21H12ClN5O5/c22-11-5-7-12(8-6-11)27-20(30)17(26-25-15(28)9-10-23)16(18(29)21(27)31)19-24-13-3-1-2-4-14(13)32-19/h1-8,16H,9H2,(H,25,28)/b26-17+.
What are the key properties of N-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide?
N-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide has a molecular weight of 449.81 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide is sourced from PubChem (CID 5387384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).