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

C18H21N3O3S — CID 28868992

IUPAC(8S)-8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc([C@@H]2CC(=O)N3CN(CCO)CSC3=C2C#N)cc1
InChIInChI=1S/C18H21N3O3S/c1-2-24-14-5-3-13(4-6-14)15-9-17(23)21-11-20(7-8-22)12-25-18(21)16(15)10-19/h3-6,15,22H,2,7-9,11-12H2,1H3/t15-/m0/s1
InChIKeyVYNDJEOJXCAFCG-HNNXBMFYSA-N
MW359.45 g/mol
LogP2.09
Rot. Bonds5

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

(8S)-8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 28868992) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (8S)-8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name(8S)-8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID28868992
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(8S)-8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc([C@@H]2CC(=O)N3CN(CCO)CSC3=C2C#N)cc1
InChIInChI=1S/C18H21N3O3S/c1-2-24-14-5-3-13(4-6-14)15-9-17(23)21-11-20(7-8-22)12-25-18(21)16(15)10-19/h3-6,15,22H,2,7-9,11-12H2,1H3/t15-/m0/s1
InChIKeyVYNDJEOJXCAFCG-HNNXBMFYSA-N
XLogP2.09
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 23604583
3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857731
(8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41057163
(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
(8R)-3-(4-bromophenyl)-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177179
8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 23604590
3-(4-ethoxyphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 3160854
(8R)-3-benzyl-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771294
(8S)-3-benzyl-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771352
(8S)-3,8-bis(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2028657
(8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177536
(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

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of (8S)-8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 28868992) is (8S)-8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for (8S)-8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for (8S)-8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCOc1ccc([C@@H]2CC(=O)N3CN(CCO)CSC3=C2C#N)cc1.
What is the InChIKey of (8S)-8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is VYNDJEOJXCAFCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-2-24-14-5-3-13(4-6-14)15-9-17(23)21-11-20(7-8-22)12-25-18(21)16(15)10-19/h3-6,15,22H,2,7-9,11-12H2,1H3/t15-/m0/s1.
What are the key properties of (8S)-8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8S)-8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 359.45 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 28868992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).