2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine

C40H27Cl3N18O4S — CID 172963342

IUPAC2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine
SMILESN#Cc1ccc(Nc2nnc(-c3ccc(Cl)cn3)o2)cn1.N/C(=N/O)c1ccc(Nc2nnc(-c3ccc(Cl)cn3)o2)cn1.NCC(=O)c1ccc(Cl)cn1.[C-]#[N+]c1ccc(N=C=S)cn1
InChIInChI=1S/C13H10ClN7O2.C13H7ClN6O.C7H7ClN2O.C7H3N3S/c14-7-1-3-10(16-5-7)12-19-20-13(23-12)18-8-2-4-9(17-6-8)11(15)21-22;14-8-1-4-11(17-6-8)12-19-20-13(21-12)18-10-3-2-9(5-15)16-7-10;8-5-1-2-6(10-4-5)7(11)3-9;1-8-7-3-2-6(4-9-7)10-5-11/h1-6,22H,(H2,15,21)(H,18,20);1-4,6-7H,(H,18,20);1-2,4H,3,9H2;2-4H
InChIKeyDIXLHKPCSSXTJW-UHFFFAOYSA-N
MW962.20 g/mol
LogP8.06
Rot. Bonds10

About 2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine

2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine (PubChem CID 172963342) has the molecular formula C40H27Cl3N18O4S and a molecular weight of 962.20 g/mol. Its IUPAC name is 2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine.

Molecular Properties

Compound Name2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine
PubChem CID172963342
Molecular FormulaC40H27Cl3N18O4S
Molecular Weight962.20 g/mol
Exact Mass960.12
IUPAC Name2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine
SMILESN#Cc1ccc(Nc2nnc(-c3ccc(Cl)cn3)o2)cn1.N/C(=N/O)c1ccc(Nc2nnc(-c3ccc(Cl)cn3)o2)cn1.NCC(=O)c1ccc(Cl)cn1.[C-]#[N+]c1ccc(N=C=S)cn1
InChIInChI=1S/C13H10ClN7O2.C13H7ClN6O.C7H7ClN2O.C7H3N3S/c14-7-1-3-10(16-5-7)12-19-20-13(23-12)18-8-2-4-9(17-6-8)11(15)21-22;14-8-1-4-11(17-6-8)12-19-20-13(21-12)18-10-3-2-9(5-15)16-7-10;8-5-1-2-6(10-4-5)7(11)3-9;1-8-7-3-2-6(4-9-7)10-5-11/h1-6,22H,(H2,15,21)(H,18,20);1-4,6-7H,(H,18,20);1-2,4H,3,9H2;2-4H
InChIKeyDIXLHKPCSSXTJW-UHFFFAOYSA-N
XLogP8.06
TPSA321.45 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.20
LogP ≤ 58.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine with MolForge

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Related Compounds

6-chloropyridazine-3-carbonitrile;N'-hydroxy-6-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-amine;6-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile
CID 172921121
2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile
CID 172941366
5-aminopyrazine-2-carbonitrile;2-chloro-5-(5-chloro-2-pyridinyl)-1,3-oxazole;5-[[5-(5-chloro-2-pyridinyl)-1,3-oxazol-2-yl]amino]-N'-hydroxypyrazine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3-oxazol-2-yl]amino]pyrazine-2-carbonitrile
CID 172921116

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine?
The IUPAC name of 2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine (CID 172963342) is 2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine.
What is the SMILES notation for 2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine?
The canonical SMILES for 2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine is N#Cc1ccc(Nc2nnc(-c3ccc(Cl)cn3)o2)cn1.N/C(=N/O)c1ccc(Nc2nnc(-c3ccc(Cl)cn3)o2)cn1.NCC(=O)c1ccc(Cl)cn1.[C-]#[N+]c1ccc(N=C=S)cn1.
What is the InChIKey of 2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine?
The InChIKey is DIXLHKPCSSXTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN7O2.C13H7ClN6O.C7H7ClN2O.C7H3N3S/c14-7-1-3-10(16-5-7)12-19-20-13(23-12)18-8-2-4-9(17-6-8)11(15)21-22;14-8-1-4-11(17-6-8)12-19-20-13(21-12)18-10-3-2-9(5-15)16-7-10;8-5-1-2-6(10-4-5)7(11)3-9;1-8-7-3-2-6(4-9-7)10-5-11/h1-6,22H,(H2,15,21)(H,18,20);1-4,6-7H,(H,18,20);1-2,4H,3,9H2;2-4H.
What are the key properties of 2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine?
2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine has a molecular weight of 962.20 g/mol, XLogP of 8.06, 10 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine is sourced from PubChem (CID 172963342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).