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

C23H23N3O3S — CID 4890540

IUPAC3-(2,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(N2CSC3=C(C#N)C(c4ccc(C)cc4)CC(=O)N3C2)c(OC)c1
InChIInChI=1S/C23H23N3O3S/c1-15-4-6-16(7-5-15)18-11-22(27)26-13-25(14-30-23(26)19(18)12-24)20-9-8-17(28-2)10-21(20)29-3/h4-10,18H,11,13-14H2,1-3H3
InChIKeyIVCQZGKXNXNTCY-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.23
Rot. Bonds4

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

3-(2,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 4890540) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID4890540
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name3-(2,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(N2CSC3=C(C#N)C(c4ccc(C)cc4)CC(=O)N3C2)c(OC)c1
InChIInChI=1S/C23H23N3O3S/c1-15-4-6-16(7-5-15)18-11-22(27)26-13-25(14-30-23(26)19(18)12-24)20-9-8-17(28-2)10-21(20)29-3/h4-10,18H,11,13-14H2,1-3H3
InChIKeyIVCQZGKXNXNTCY-UHFFFAOYSA-N
XLogP4.23
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.23
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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Related Compounds

3-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 23604548
(8S)-3,8-bis(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2028657
8-(2,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857766
(8R)-8-(4-bromophenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177369
3-(4-chlorophenyl)-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4889329
(8R)-8-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177270
(8S)-3-(4-ethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 40642739
(8S)-3-(3-chloro-4-methylphenyl)-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 40627565
3-(4-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 3160901
3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4890949
(8R)-8-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2028985
8-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4859236

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 4890540) is 3-(2,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccc(N2CSC3=C(C#N)C(c4ccc(C)cc4)CC(=O)N3C2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is IVCQZGKXNXNTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15-4-6-16(7-5-15)18-11-22(27)26-13-25(14-30-23(26)19(18)12-24)20-9-8-17(28-2)10-21(20)29-3/h4-10,18H,11,13-14H2,1-3H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(2,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 421.52 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 4890540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).