[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate

C25H32F3N5O2S — CID 145330448

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-c2ccn(C)c(=O)c2)cc1OC(F)(F)F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C25H32F3N5O2S/c1-23(2)13-17(14-24(3,4)31-23)33(6)22(30)36-21(29)18-8-7-15(11-19(18)35-25(26,27)28)16-9-10-32(5)20(34)12-16/h7-12,17,29-31H,13-14H2,1-6H3/b29-21+,30-22-
InChIKeyIKLOSEXKMDORMB-CMQILWEHSA-N
MW523.63 g/mol
LogP5.19
Rot. Bonds4

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate (PubChem CID 145330448) has the molecular formula C25H32F3N5O2S and a molecular weight of 523.63 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate
PubChem CID145330448
Molecular FormulaC25H32F3N5O2S
Molecular Weight523.63 g/mol
Exact Mass523.22
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-c2ccn(C)c(=O)c2)cc1OC(F)(F)F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C25H32F3N5O2S/c1-23(2)13-17(14-24(3,4)31-23)33(6)22(30)36-21(29)18-8-7-15(11-19(18)35-25(26,27)28)16-9-10-32(5)20(34)12-16/h7-12,17,29-31H,13-14H2,1-6H3/b29-21+,30-22-
InChIKeyIKLOSEXKMDORMB-CMQILWEHSA-N
XLogP5.19
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate (CID 145330448) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(-c2ccn(C)c(=O)c2)cc1OC(F)(F)F)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] 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate?
The InChIKey is IKLOSEXKMDORMB-CMQILWEHSA-N. The full InChI is InChI=1S/C25H32F3N5O2S/c1-23(2)13-17(14-24(3,4)31-23)33(6)22(30)36-21(29)18-8-7-15(11-19(18)35-25(26,27)28)16-9-10-32(5)20(34)12-16/h7-12,17,29-31H,13-14H2,1-6H3/b29-21+,30-22-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate has a molecular weight of 523.63 g/mol, XLogP of 5.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate is sourced from PubChem (CID 145330448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).