6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine

C25H32F2N4O3S — CID 162359349

IUPAC6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine
SMILESCNC1(C)CSC1.[H]/N=C(\c1cccc(OC(F)F)c1)c1ncc(C=O)cc1NCC1CCOCC1
InChIInChI=1S/C20H21F2N3O3.C5H11NS/c21-20(22)28-16-3-1-2-15(9-16)18(23)19-17(8-14(12-26)11-25-19)24-10-13-4-6-27-7-5-13;1-5(6-2)3-7-4-5/h1-3,8-9,11-13,20,23-24H,4-7,10H2;6H,3-4H2,1-2H3/b23-18+;
InChIKeyYRDQTSRNTQIITR-XHMOQMQQSA-N
MW506.62 g/mol
LogP4.46
Rot. Bonds9

About 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine

6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine (PubChem CID 162359349) has the molecular formula C25H32F2N4O3S and a molecular weight of 506.62 g/mol. Its IUPAC name is 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine.

Molecular Properties

Compound Name6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine
PubChem CID162359349
Molecular FormulaC25H32F2N4O3S
Molecular Weight506.62 g/mol
Exact Mass506.22
IUPAC Name6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine
SMILESCNC1(C)CSC1.[H]/N=C(\c1cccc(OC(F)F)c1)c1ncc(C=O)cc1NCC1CCOCC1
InChIInChI=1S/C20H21F2N3O3.C5H11NS/c21-20(22)28-16-3-1-2-15(9-16)18(23)19-17(8-14(12-26)11-25-19)24-10-13-4-6-27-7-5-13;1-5(6-2)3-7-4-5/h1-3,8-9,11-13,20,23-24H,4-7,10H2;6H,3-4H2,1-2H3/b23-18+;
InChIKeyYRDQTSRNTQIITR-XHMOQMQQSA-N
XLogP4.46
TPSA96.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine?
The IUPAC name of 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine (CID 162359349) is 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine.
What is the SMILES notation for 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine?
The canonical SMILES for 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine is CNC1(C)CSC1.[H]/N=C(\c1cccc(OC(F)F)c1)c1ncc(C=O)cc1NCC1CCOCC1.
What is the InChIKey of 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine?
The InChIKey is YRDQTSRNTQIITR-XHMOQMQQSA-N. The full InChI is InChI=1S/C20H21F2N3O3.C5H11NS/c21-20(22)28-16-3-1-2-15(9-16)18(23)19-17(8-14(12-26)11-25-19)24-10-13-4-6-27-7-5-13;1-5(6-2)3-7-4-5/h1-3,8-9,11-13,20,23-24H,4-7,10H2;6H,3-4H2,1-2H3/b23-18+;.
What are the key properties of 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine?
6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine has a molecular weight of 506.62 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine is sourced from PubChem (CID 162359349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).