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

C22H20N4O3S — CID 42486128

IUPAC(8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1ccc(N2CSC3=C(C#N)[C@@H](c4ccc([N+](=O)[O-])cc4)CC(=O)N3C2)cc1C
InChIInChI=1S/C22H20N4O3S/c1-14-3-6-18(9-15(14)2)24-12-25-21(27)10-19(20(11-23)22(25)30-13-24)16-4-7-17(8-5-16)26(28)29/h3-9,19H,10,12-13H2,1-2H3/t19-/m1/s1
InChIKeyVABJDJKFGUHJSW-LJQANCHMSA-N
MW420.49 g/mol
LogP4.43
Rot. Bonds3

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

(8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 42486128) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is (8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name(8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID42486128
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name(8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1ccc(N2CSC3=C(C#N)[C@@H](c4ccc([N+](=O)[O-])cc4)CC(=O)N3C2)cc1C
InChIInChI=1S/C22H20N4O3S/c1-14-3-6-18(9-15(14)2)24-12-25-21(27)10-19(20(11-23)22(25)30-13-24)16-4-7-17(8-5-16)26(28)29/h3-9,19H,10,12-13H2,1-2H3/t19-/m1/s1
InChIKeyVABJDJKFGUHJSW-LJQANCHMSA-N
XLogP4.43
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of (8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 42486128) is (8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for (8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for (8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is Cc1ccc(N2CSC3=C(C#N)[C@@H](c4ccc([N+](=O)[O-])cc4)CC(=O)N3C2)cc1C.
What is the InChIKey of (8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is VABJDJKFGUHJSW-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-14-3-6-18(9-15(14)2)24-12-25-21(27)10-19(20(11-23)22(25)30-13-24)16-4-7-17(8-5-16)26(28)29/h3-9,19H,10,12-13H2,1-2H3/t19-/m1/s1.
What are the key properties of (8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 420.49 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 42486128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).