N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde

C22H27F3N4O2S — CID 162358970

IUPACN,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde
SMILESCNC1(C)CSC1.[H]/N=C(\c1cccc(OC(F)(F)F)c1)c1ncc(C=O)cc1NC(C)C
InChIInChI=1S/C17H16F3N3O2.C5H11NS/c1-10(2)23-14-6-11(9-24)8-22-16(14)15(21)12-4-3-5-13(7-12)25-17(18,19)20;1-5(6-2)3-7-4-5/h3-10,21,23H,1-2H3;6H,3-4H2,1-2H3/b21-15+;
InChIKeyUPRYHRLSGJGXJD-NEMIEIFKSA-N
MW468.55 g/mol
LogP4.74
Rot. Bonds7

About N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde

N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde (PubChem CID 162358970) has the molecular formula C22H27F3N4O2S and a molecular weight of 468.55 g/mol. Its IUPAC name is N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound NameN,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde
PubChem CID162358970
Molecular FormulaC22H27F3N4O2S
Molecular Weight468.55 g/mol
Exact Mass468.18
IUPAC NameN,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde
SMILESCNC1(C)CSC1.[H]/N=C(\c1cccc(OC(F)(F)F)c1)c1ncc(C=O)cc1NC(C)C
InChIInChI=1S/C17H16F3N3O2.C5H11NS/c1-10(2)23-14-6-11(9-24)8-22-16(14)15(21)12-4-3-5-13(7-12)25-17(18,19)20;1-5(6-2)3-7-4-5/h3-10,21,23H,1-2H3;6H,3-4H2,1-2H3/b21-15+;
InChIKeyUPRYHRLSGJGXJD-NEMIEIFKSA-N
XLogP4.74
TPSA87.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine
CID 162359013
6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine
CID 162359349
6-[3-(difluoromethoxy)benzenecarboximidoyl]-N-[4-[(1R)-1-hydroxyethyl]oxan-4-yl]-5-(propan-2-ylamino)pyridine-3-carboxamide
CID 162359303
4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine
CID 162359392
6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine
CID 162359506
(1-aminocyclobutyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116598545
(1-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 106829575
2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal
CID 64666640
formyl chloride;3-(trifluoromethoxy)benzaldehyde
CID 174520799
3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethylthietan-3-amine
CID 162359368
2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116598012
methane;3-(trifluoromethoxy)benzaldehyde
CID 143923091

Frequently Asked Questions

What is the IUPAC name of N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde?
The IUPAC name of N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde (CID 162358970) is N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde.
What is the SMILES notation for N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde?
The canonical SMILES for N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde is CNC1(C)CSC1.[H]/N=C(\c1cccc(OC(F)(F)F)c1)c1ncc(C=O)cc1NC(C)C.
What is the InChIKey of N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde?
The InChIKey is UPRYHRLSGJGXJD-NEMIEIFKSA-N. The full InChI is InChI=1S/C17H16F3N3O2.C5H11NS/c1-10(2)23-14-6-11(9-24)8-22-16(14)15(21)12-4-3-5-13(7-12)25-17(18,19)20;1-5(6-2)3-7-4-5/h3-10,21,23H,1-2H3;6H,3-4H2,1-2H3/b21-15+;.
What are the key properties of N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde?
N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde has a molecular weight of 468.55 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 162358970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).