2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide

About 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide

2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide (PubChem CID 53294535) has the molecular formula C16H19N8O2S+ and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide.

Molecular Properties

Compound Name	2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
PubChem CID	53294535
Molecular Formula	C16H19N8O2S+
Molecular Weight	387.45 g/mol
Exact Mass	387.13
IUPAC Name	2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
SMILES	CC(C)c1c(C#N)c(N)nc(SCC(=O)Nc2c[n+](N(C)C)no2)c1C#N
InChI	InChI=1S/C16H18N8O2S/c1-9(2)14-10(5-17)15(19)21-16(11(14)6-18)27-8-12(25)20-13-7-24(22-26-13)23(3)4/h7,9H,8H2,1-4H3,(H2-,19,20,21,22,25)/p+1
InChIKey	SCCANADSKJOLOL-UHFFFAOYSA-O
XLogP	0.73
TPSA	148.74 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.45
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?

The IUPAC name of 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide (CID 53294535) is 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide.

What is the SMILES notation for 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?

The canonical SMILES for 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide is CC(C)c1c(C#N)c(N)nc(SCC(=O)Nc2c[n+](N(C)C)no2)c1C#N.

What is the InChIKey of 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?

The InChIKey is SCCANADSKJOLOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N8O2S/c1-9(2)14-10(5-17)15(19)21-16(11(14)6-18)27-8-12(25)20-13-7-24(22-26-13)23(3)4/h7,9H,8H2,1-4H3,(H2-,19,20,21,22,25)/p+1.

What are the key properties of 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?

2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide has a molecular weight of 387.45 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide is sourced from PubChem (CID 53294535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).