6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide

C20H20F3N5O2S — CID 169003699

IUPAC6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide
SMILESCCO/N=C/c1ccc(C(=O)N(C)C)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1
InChIInChI=1S/C20H20F3N5O2S/c1-5-30-24-11-12-6-8-14(19(29)27(2)3)17(25-12)18-26-15-10-13(31-20(21,22)23)7-9-16(15)28(18)4/h6-11H,5H2,1-4H3/b24-11+
InChIKeyNIUZJHBWCWVROL-BHGWPJFGSA-N
MW451.47 g/mol
LogP4.32
Rot. Bonds6

About 6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide

6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide (PubChem CID 169003699) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide
PubChem CID169003699
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide
SMILESCCO/N=C/c1ccc(C(=O)N(C)C)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1
InChIInChI=1S/C20H20F3N5O2S/c1-5-30-24-11-12-6-8-14(19(29)27(2)3)17(25-12)18-26-15-10-13(31-20(21,22)23)7-9-16(15)28(18)4/h6-11H,5H2,1-4H3/b24-11+
InChIKeyNIUZJHBWCWVROL-BHGWPJFGSA-N
XLogP4.32
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide (CID 169003699) is 6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide is CCO/N=C/c1ccc(C(=O)N(C)C)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1.
What is the InChIKey of 6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide?
The InChIKey is NIUZJHBWCWVROL-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-5-30-24-11-12-6-8-14(19(29)27(2)3)17(25-12)18-26-15-10-13(31-20(21,22)23)7-9-16(15)28(18)4/h6-11H,5H2,1-4H3/b24-11+.
What are the key properties of 6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide?
6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 169003699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).