[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-fluoro-5-(1H-pyrazol-4-yl)pyridine-2-carboximidothioate

C20H28FN7S — CID 146292386

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-fluoro-5-(1H-pyrazol-4-yl)pyridine-2-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ncc(-c2cn[nH]c2)cc1F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C20H28FN7S/c1-19(2)7-14(8-20(3,4)27-19)28(5)18(23)29-17(22)16-15(21)6-12(9-24-16)13-10-25-26-11-13/h6,9-11,14,22-23,27H,7-8H2,1-5H3,(H,25,26)/b22-17+,23-18-
InChIKeyIBVSOWFWUPFTLW-OZSYXFNUSA-N
MW417.56 g/mol
LogP3.85
Rot. Bonds3

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-fluoro-5-(1H-pyrazol-4-yl)pyridine-2-carboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-fluoro-5-(1H-pyrazol-4-yl)pyridine-2-carboximidothioate (PubChem CID 146292386) has the molecular formula C20H28FN7S and a molecular weight of 417.56 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-fluoro-5-(1H-pyrazol-4-yl)pyridine-2-carboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-fluoro-5-(1H-pyrazol-4-yl)pyridine-2-carboximidothioate
PubChem CID146292386
Molecular FormulaC20H28FN7S
Molecular Weight417.56 g/mol
Exact Mass417.21
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-fluoro-5-(1H-pyrazol-4-yl)pyridine-2-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ncc(-c2cn[nH]c2)cc1F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C20H28FN7S/c1-19(2)7-14(8-20(3,4)27-19)28(5)18(23)29-17(22)16-15(21)6-12(9-24-16)13-10-25-26-11-13/h6,9-11,14,22-23,27H,7-8H2,1-5H3,(H,25,26)/b22-17+,23-18-
InChIKeyIBVSOWFWUPFTLW-OZSYXFNUSA-N
XLogP3.85
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoropyridine-2-carboximidothioate
CID 129221298
methyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate
CID 145330551
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-fluorobenzenecarboximidothioate
CID 144674686
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-hydroxynaphthalene-2-carboximidothioate
CID 145330514
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate
CID 145330577
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3,6-dihydroxynaphthalene-2-carboximidothioate
CID 137197296
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate
CID 146292458
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate
CID 166646144
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-5-pyrazol-1-ylbenzenecarboximidothioate
CID 145330553
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-chloro-4-pyrazol-1-ylbenzenecarboximidothioate
CID 129221307
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate
CID 146292410
3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 136611482

Frequently Asked Questions

What is the IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-fluoro-5-(1H-pyrazol-4-yl)pyridine-2-carboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-fluoro-5-(1H-pyrazol-4-yl)pyridine-2-carboximidothioate (CID 146292386) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-fluoro-5-(1H-pyrazol-4-yl)pyridine-2-carboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-fluoro-5-(1H-pyrazol-4-yl)pyridine-2-carboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-fluoro-5-(1H-pyrazol-4-yl)pyridine-2-carboximidothioate is [H]/N=C(\S/C(=N/[H])c1ncc(-c2cn[nH]c2)cc1F)N(C)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-fluoro-5-(1H-pyrazol-4-yl)pyridine-2-carboximidothioate?
The InChIKey is IBVSOWFWUPFTLW-OZSYXFNUSA-N. The full InChI is InChI=1S/C20H28FN7S/c1-19(2)7-14(8-20(3,4)27-19)28(5)18(23)29-17(22)16-15(21)6-12(9-24-16)13-10-25-26-11-13/h6,9-11,14,22-23,27H,7-8H2,1-5H3,(H,25,26)/b22-17+,23-18-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-fluoro-5-(1H-pyrazol-4-yl)pyridine-2-carboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-fluoro-5-(1H-pyrazol-4-yl)pyridine-2-carboximidothioate has a molecular weight of 417.56 g/mol, XLogP of 3.85, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-fluoro-5-(1H-pyrazol-4-yl)pyridine-2-carboximidothioate is sourced from PubChem (CID 146292386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).