(1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine

C22H29N3OS — CID 23309846

IUPAC(1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESCCOc1ccc(C2=C(C)SC(N=C3C[C@H]4CC[C@@]3(C)C4(C)C)=NN2)cc1
InChIInChI=1S/C22H29N3OS/c1-6-26-17-9-7-15(8-10-17)19-14(2)27-20(25-24-19)23-18-13-16-11-12-22(18,5)21(16,3)4/h7-10,16,24H,6,11-13H2,1-5H3/t16-,22-/m1/s1
InChIKeyHYIYQGCFDSRWQM-OPAMFIHVSA-N
MW383.56 g/mol
LogP5.67
Rot. Bonds3

About (1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine

(1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine (PubChem CID 23309846) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is (1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Name(1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
PubChem CID23309846
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name(1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESCCOc1ccc(C2=C(C)SC(N=C3C[C@H]4CC[C@@]3(C)C4(C)C)=NN2)cc1
InChIInChI=1S/C22H29N3OS/c1-6-26-17-9-7-15(8-10-17)19-14(2)27-20(25-24-19)23-18-13-16-11-12-22(18,5)21(16,3)4/h7-10,16,24H,6,11-13H2,1-5H3/t16-,22-/m1/s1
InChIKeyHYIYQGCFDSRWQM-OPAMFIHVSA-N
XLogP5.67
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The IUPAC name of (1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine (CID 23309846) is (1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for (1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for (1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine is CCOc1ccc(C2=C(C)SC(N=C3C[C@H]4CC[C@@]3(C)C4(C)C)=NN2)cc1.
What is the InChIKey of (1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The InChIKey is HYIYQGCFDSRWQM-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-6-26-17-9-7-15(8-10-17)19-14(2)27-20(25-24-19)23-18-13-16-11-12-22(18,5)21(16,3)4/h7-10,16,24H,6,11-13H2,1-5H3/t16-,22-/m1/s1.
What are the key properties of (1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
(1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine has a molecular weight of 383.56 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 23309846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).