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

C22H20ClN3OS — CID 23604565

IUPAC8-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCC(c1ccccc1)N1CSC2=C(C#N)C(c3ccc(Cl)cc3)CC(=O)N2C1
InChIInChI=1S/C22H20ClN3OS/c1-15(16-5-3-2-4-6-16)25-13-26-21(27)11-19(17-7-9-18(23)10-8-17)20(12-24)22(26)28-14-25/h2-10,15,19H,11,13-14H2,1H3
InChIKeyQJCMPYCCQIBKQI-UHFFFAOYSA-N
MW409.94 g/mol
LogP5.12
Rot. Bonds3

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

8-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 23604565) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID23604565
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC Name8-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCC(c1ccccc1)N1CSC2=C(C#N)C(c3ccc(Cl)cc3)CC(=O)N2C1
InChIInChI=1S/C22H20ClN3OS/c1-15(16-5-3-2-4-6-16)25-13-26-21(27)11-19(17-7-9-18(23)10-8-17)20(12-24)22(26)28-14-25/h2-10,15,19H,11,13-14H2,1H3
InChIKeyQJCMPYCCQIBKQI-UHFFFAOYSA-N
XLogP5.12
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 23604565) is 8-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 8-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CC(c1ccccc1)N1CSC2=C(C#N)C(c3ccc(Cl)cc3)CC(=O)N2C1.
What is the InChIKey of 8-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is QJCMPYCCQIBKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c1-15(16-5-3-2-4-6-16)25-13-26-21(27)11-19(17-7-9-18(23)10-8-17)20(12-24)22(26)28-14-25/h2-10,15,19H,11,13-14H2,1H3.
What are the key properties of 8-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 409.94 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 23604565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).