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

C18H21N8O3S+ — CID 53295081

IUPAC2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide
SMILESCC(C)c1c(C#N)c(N)nc(SCC(=O)Nc2c[n+](N3CCOCC3)no2)c1C#N
InChIInChI=1S/C18H20N8O3S/c1-11(2)16-12(7-19)17(21)23-18(13(16)8-20)30-10-14(27)22-15-9-26(24-29-15)25-3-5-28-6-4-25/h9,11H,3-6,10H2,1-2H3,(H2-,21,22,23,24,27)/p+1
InChIKeyDVKBRGWMEURRTC-UHFFFAOYSA-O
MW429.49 g/mol
LogP0.51
Rot. Bonds6

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

2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53295081) has the molecular formula C18H21N8O3S+ and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide
PubChem CID53295081
Molecular FormulaC18H21N8O3S+
Molecular Weight429.49 g/mol
Exact Mass429.15
IUPAC Name2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide
SMILESCC(C)c1c(C#N)c(N)nc(SCC(=O)Nc2c[n+](N3CCOCC3)no2)c1C#N
InChIInChI=1S/C18H20N8O3S/c1-11(2)16-12(7-19)17(21)23-18(13(16)8-20)30-10-14(27)22-15-9-26(24-29-15)25-3-5-28-6-4-25/h9,11H,3-6,10H2,1-2H3,(H2-,21,22,23,24,27)/p+1
InChIKeyDVKBRGWMEURRTC-UHFFFAOYSA-O
XLogP0.51
TPSA157.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53294535
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
CID 53295173
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
CID 53295175
(1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53294970
2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
CID 53295285
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53294593
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53294579
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295873
4-[2-amino-3,5-dicyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296169
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 17445606
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 31235022
2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide
CID 53295051

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide (CID 53295081) is 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-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-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide is CC(C)c1c(C#N)c(N)nc(SCC(=O)Nc2c[n+](N3CCOCC3)no2)c1C#N.
What is the InChIKey of 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is DVKBRGWMEURRTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N8O3S/c1-11(2)16-12(7-19)17(21)23-18(13(16)8-20)30-10-14(27)22-15-9-26(24-29-15)25-3-5-28-6-4-25/h9,11H,3-6,10H2,1-2H3,(H2-,21,22,23,24,27)/p+1.
What are the key properties of 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide?
2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 429.49 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53295081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).