N-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide

C16H13F3N4O2S — CID 164623166

IUPACN-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H13F3N4O2S/c1-10(22-23-15(25)11-6-8-20-9-7-11)14(24)21-12-2-4-13(5-3-12)26-16(17,18)19/h2-9H,1H3,(H,21,24)(H,23,25)/b22-10+
InChIKeyIAJNVUDGCZXPRX-LSHDLFTRSA-N
MW382.37 g/mol
LogP3.44
Rot. Bonds5

About N-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide

N-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide (PubChem CID 164623166) has the molecular formula C16H13F3N4O2S and a molecular weight of 382.37 g/mol. Its IUPAC name is N-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide
PubChem CID164623166
Molecular FormulaC16H13F3N4O2S
Molecular Weight382.37 g/mol
Exact Mass382.07
IUPAC NameN-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H13F3N4O2S/c1-10(22-23-15(25)11-6-8-20-9-7-11)14(24)21-12-2-4-13(5-3-12)26-16(17,18)19/h2-9H,1H3,(H,21,24)(H,23,25)/b22-10+
InChIKeyIAJNVUDGCZXPRX-LSHDLFTRSA-N
XLogP3.44
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(Pyridine-4-carbonyl)-hydrazono]-N-(3-trifluoromethyl-phenyl)-butyramide
CID 9591366
N'-[4-(methylsulfanyl)benzylidene]isonicotinohydrazide
CID 5847302
N-[4-[3-(Trifluoromethyl)-5-(methylthio)-1H-pyrazole-1-yl]phenyl]-3-fluoropyridine-4-carboxamide
CID 10524777
N'-(2-phenylsulfanylacetyl)pyridine-4-carbohydrazide
CID 965573
N-[(Z)-(4-acetamidophenyl)methylideneamino]pyridine-4-carboxamide
CID 5401239
(3E)-N-[4-(dimethylamino)phenyl]-3-[2-(pyridin-4-ylcarbonyl)hydrazinylidene]butanamide
CID 5865946
N-[(E)-[1-(4-iodoanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
CID 164611595
N-[(E)-[1-(3,4-difluoroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
CID 164613133
N-[(E)-[1-(4-fluoroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
CID 164617313
N-[(E)-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide
CID 164619167
N-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
CID 164620560
N-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
CID 164621656

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide (CID 164623166) is N-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide is C/C(=N\NC(=O)c1ccncc1)C(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is IAJNVUDGCZXPRX-LSHDLFTRSA-N. The full InChI is InChI=1S/C16H13F3N4O2S/c1-10(22-23-15(25)11-6-8-20-9-7-11)14(24)21-12-2-4-13(5-3-12)26-16(17,18)19/h2-9H,1H3,(H,21,24)(H,23,25)/b22-10+.
What are the key properties of N-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide?
N-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 382.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 164623166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).