8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C22H21N3O3S — CID 3160873

IUPAC8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(N2CSC3=C(C#N)C(c4cccc(OC)c4)CC(=O)N3C2)cc1
InChIInChI=1S/C22H21N3O3S/c1-27-17-8-6-16(7-9-17)24-13-25-21(26)11-19(20(12-23)22(25)29-14-24)15-4-3-5-18(10-15)28-2/h3-10,19H,11,13-14H2,1-2H3
InChIKeyLJEYUIFLRFMRKF-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.92
Rot. Bonds4

About 8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 3160873) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID3160873
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(N2CSC3=C(C#N)C(c4cccc(OC)c4)CC(=O)N3C2)cc1
InChIInChI=1S/C22H21N3O3S/c1-27-17-8-6-16(7-9-17)24-13-25-21(26)11-19(20(12-23)22(25)29-14-24)15-4-3-5-18(10-15)28-2/h3-10,19H,11,13-14H2,1-2H3
InChIKeyLJEYUIFLRFMRKF-UHFFFAOYSA-N
XLogP3.92
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 3160873) is 8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccc(N2CSC3=C(C#N)C(c4cccc(OC)c4)CC(=O)N3C2)cc1.
What is the InChIKey of 8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is LJEYUIFLRFMRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-27-17-8-6-16(7-9-17)24-13-25-21(26)11-19(20(12-23)22(25)29-14-24)15-4-3-5-18(10-15)28-2/h3-10,19H,11,13-14H2,1-2H3.
What are the key properties of 8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 407.50 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 3160873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).