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

C21H20N4OS — CID 28868977

IUPAC(8S)-8-(4-methylphenyl)-6-oxo-3-(pyridin-3-ylmethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1ccc([C@@H]2CC(=O)N3CN(Cc4cccnc4)CSC3=C2C#N)cc1
InChIInChI=1S/C21H20N4OS/c1-15-4-6-17(7-5-15)18-9-20(26)25-13-24(12-16-3-2-8-23-11-16)14-27-21(25)19(18)10-22/h2-8,11,18H,9,12-14H2,1H3/t18-/m0/s1
InChIKeyBTIQIPOCXNKMHA-SFHVURJKSA-N
MW376.49 g/mol
LogP3.61
Rot. Bonds3

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

(8S)-8-(4-methylphenyl)-6-oxo-3-(pyridin-3-ylmethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 28868977) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is (8S)-8-(4-methylphenyl)-6-oxo-3-(pyridin-3-ylmethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name(8S)-8-(4-methylphenyl)-6-oxo-3-(pyridin-3-ylmethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID28868977
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name(8S)-8-(4-methylphenyl)-6-oxo-3-(pyridin-3-ylmethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1ccc([C@@H]2CC(=O)N3CN(Cc4cccnc4)CSC3=C2C#N)cc1
InChIInChI=1S/C21H20N4OS/c1-15-4-6-17(7-5-15)18-9-20(26)25-13-24(12-16-3-2-8-23-11-16)14-27-21(25)19(18)10-22/h2-8,11,18H,9,12-14H2,1H3/t18-/m0/s1
InChIKeyBTIQIPOCXNKMHA-SFHVURJKSA-N
XLogP3.61
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-8-(2-chloro-6-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4860209
3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857887
(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-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 23604565
3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 46254759
8-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20858031
(4R)-2-amino-7-methyl-4-(4-methylphenyl)-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 51566983
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-(2-ethoxyphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857888
(8S)-3-(4-chlorophenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486191
(8R)-8-(4-ethoxy-3-methoxyphenyl)-3-methyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771350
8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857776

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(4-methylphenyl)-6-oxo-3-(pyridin-3-ylmethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of (8S)-8-(4-methylphenyl)-6-oxo-3-(pyridin-3-ylmethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 28868977) is (8S)-8-(4-methylphenyl)-6-oxo-3-(pyridin-3-ylmethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for (8S)-8-(4-methylphenyl)-6-oxo-3-(pyridin-3-ylmethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for (8S)-8-(4-methylphenyl)-6-oxo-3-(pyridin-3-ylmethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is Cc1ccc([C@@H]2CC(=O)N3CN(Cc4cccnc4)CSC3=C2C#N)cc1.
What is the InChIKey of (8S)-8-(4-methylphenyl)-6-oxo-3-(pyridin-3-ylmethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is BTIQIPOCXNKMHA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-15-4-6-17(7-5-15)18-9-20(26)25-13-24(12-16-3-2-8-23-11-16)14-27-21(25)19(18)10-22/h2-8,11,18H,9,12-14H2,1H3/t18-/m0/s1.
What are the key properties of (8S)-8-(4-methylphenyl)-6-oxo-3-(pyridin-3-ylmethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8S)-8-(4-methylphenyl)-6-oxo-3-(pyridin-3-ylmethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 376.49 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(4-methylphenyl)-6-oxo-3-(pyridin-3-ylmethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 28868977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).