2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide

C19H15IN7O3S+ — CID 53295475

IUPAC2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide
SMILESCC(Sc1nc(N)c(C#N)c(-c2c(=O)o[nH][n+]2C)c1C#N)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C19H14IN7O3S/c1-9(17(28)24-11-5-3-10(20)4-6-11)31-18-13(8-22)14(12(7-21)16(23)25-18)15-19(29)30-26-27(15)2/h3-6,9H,1-2H3,(H3-,23,24,25,26,28,29)/p+1
InChIKeyVPFVJHYMNDXMMD-UHFFFAOYSA-O
MW548.35 g/mol
LogP1.90
Rot. Bonds5

About 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide

2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide (PubChem CID 53295475) has the molecular formula C19H15IN7O3S+ and a molecular weight of 548.35 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide.

Molecular Properties

Compound Name2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide
PubChem CID53295475
Molecular FormulaC19H15IN7O3S+
Molecular Weight548.35 g/mol
Exact Mass548.00
IUPAC Name2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide
SMILESCC(Sc1nc(N)c(C#N)c(-c2c(=O)o[nH][n+]2C)c1C#N)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C19H14IN7O3S/c1-9(17(28)24-11-5-3-10(20)4-6-11)31-18-13(8-22)14(12(7-21)16(23)25-18)15-19(29)30-26-27(15)2/h3-6,9H,1-2H3,(H3-,23,24,25,26,28,29)/p+1
InChIKeyVPFVJHYMNDXMMD-UHFFFAOYSA-O
XLogP1.90
TPSA165.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.35
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide with MolForge

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Related Compounds

2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 53295535
4-[2-amino-6-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53295482
2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 53296228
4-[2-amino-3,5-dicyano-6-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53295434
butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 53296316
2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23942614
2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 53296210
2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)propanamide
CID 23858814
N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]propanamide
CID 25034825
4-[2-amino-3,5-dicyano-6-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53295530
2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 23970568
4-[2-amino-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53295572

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide?
The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide (CID 53295475) is 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide.
What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide?
The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide is CC(Sc1nc(N)c(C#N)c(-c2c(=O)o[nH][n+]2C)c1C#N)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide?
The InChIKey is VPFVJHYMNDXMMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14IN7O3S/c1-9(17(28)24-11-5-3-10(20)4-6-11)31-18-13(8-22)14(12(7-21)16(23)25-18)15-19(29)30-26-27(15)2/h3-6,9H,1-2H3,(H3-,23,24,25,26,28,29)/p+1.
What are the key properties of 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide?
2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide has a molecular weight of 548.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide is sourced from PubChem (CID 53295475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).