N'-[(Z)-[4-[(5-chloro-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]-N-(2-hydroxyethyl)oxamide

C13H16ClN5O4 — CID 98461954

IUPACN'-[(Z)-[4-[(5-chloro-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]-N-(2-hydroxyethyl)oxamide
SMILESC/C(CC(=O)Nc1ccc(Cl)cn1)=N/NC(=O)C(=O)NCCO
InChIInChI=1S/C13H16ClN5O4/c1-8(18-19-13(23)12(22)15-4-5-20)6-11(21)17-10-3-2-9(14)7-16-10/h2-3,7,20H,4-6H2,1H3,(H,15,22)(H,19,23)(H,16,17,21)/b18-8-
InChIKeyUBOQGVJRLMGAIB-LSCVHKIXSA-N
MW341.76 g/mol
LogP-0.34
Rot. Bonds6

About N'-[(Z)-[4-[(5-chloro-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]-N-(2-hydroxyethyl)oxamide

N'-[(Z)-[4-[(5-chloro-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]-N-(2-hydroxyethyl)oxamide (PubChem CID 98461954) has the molecular formula C13H16ClN5O4 and a molecular weight of 341.76 g/mol. Its IUPAC name is N'-[(Z)-[4-[(5-chloro-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]-N-(2-hydroxyethyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[(5-chloro-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]-N-(2-hydroxyethyl)oxamide
PubChem CID98461954
Molecular FormulaC13H16ClN5O4
Molecular Weight341.76 g/mol
Exact Mass341.09
IUPAC NameN'-[(Z)-[4-[(5-chloro-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]-N-(2-hydroxyethyl)oxamide
SMILESC/C(CC(=O)Nc1ccc(Cl)cn1)=N/NC(=O)C(=O)NCCO
InChIInChI=1S/C13H16ClN5O4/c1-8(18-19-13(23)12(22)15-4-5-20)6-11(21)17-10-3-2-9(14)7-16-10/h2-3,7,20H,4-6H2,1H3,(H,15,22)(H,19,23)(H,16,17,21)/b18-8-
InChIKeyUBOQGVJRLMGAIB-LSCVHKIXSA-N
XLogP-0.34
TPSA132.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-(2-hydroxyethyl)-N'-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]oxamide
CID 92540253
N'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide
CID 6183371
1-(5-chloro-2-pyridinyl)-3-propylurea
CID 17276170
N'-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]-N-pyridin-2-yloxamide
CID 3129985
N-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide
CID 4610512
N-[(5-chloro-2-pyridinyl)carbamothioyl]acetamide
CID 6457327
2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl chloride
CID 152602540
N-(5-chloro-2-pyridinyl)-2-[2-hydroxyethyl(propyl)amino]acetamide
CID 110881682
N-(5-chloro-2-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 17066612
N'-(5-chloro-2-pyridinyl)oxamide;hydrochloride
CID 22934756
4-chloro-N-(5-chloro-2-pyridinyl)-6-methylpyridine-3-carboxamide
CID 81225634
N-(5-chloro-2-pyridinyl)-2-(2-methylphenyl)acetamide
CID 6464449

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[(5-chloro-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]-N-(2-hydroxyethyl)oxamide?
The IUPAC name of N'-[(Z)-[4-[(5-chloro-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]-N-(2-hydroxyethyl)oxamide (CID 98461954) is N'-[(Z)-[4-[(5-chloro-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]-N-(2-hydroxyethyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-[(5-chloro-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]-N-(2-hydroxyethyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-[(5-chloro-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]-N-(2-hydroxyethyl)oxamide is C/C(CC(=O)Nc1ccc(Cl)cn1)=N/NC(=O)C(=O)NCCO.
What is the InChIKey of N'-[(Z)-[4-[(5-chloro-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]-N-(2-hydroxyethyl)oxamide?
The InChIKey is UBOQGVJRLMGAIB-LSCVHKIXSA-N. The full InChI is InChI=1S/C13H16ClN5O4/c1-8(18-19-13(23)12(22)15-4-5-20)6-11(21)17-10-3-2-9(14)7-16-10/h2-3,7,20H,4-6H2,1H3,(H,15,22)(H,19,23)(H,16,17,21)/b18-8-.
What are the key properties of N'-[(Z)-[4-[(5-chloro-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]-N-(2-hydroxyethyl)oxamide?
N'-[(Z)-[4-[(5-chloro-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]-N-(2-hydroxyethyl)oxamide has a molecular weight of 341.76 g/mol, XLogP of -0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[(5-chloro-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]-N-(2-hydroxyethyl)oxamide is sourced from PubChem (CID 98461954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).