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

C23H22ClN3OS — CID 28869075

IUPAC(8S)-8-(4-chlorophenyl)-6-oxo-3-(3-phenylpropyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(CCCc3ccccc3)CN2C(=O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3OS/c24-19-10-8-18(9-11-19)20-13-22(28)27-15-26(16-29-23(27)21(20)14-25)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20H,4,7,12-13,15-16H2/t20-/m0/s1
InChIKeyNYJINFHPEBZKDX-FQEVSTJZSA-N
MW423.97 g/mol
LogP4.99
Rot. Bonds5

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

(8S)-8-(4-chlorophenyl)-6-oxo-3-(3-phenylpropyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 28869075) has the molecular formula C23H22ClN3OS and a molecular weight of 423.97 g/mol. Its IUPAC name is (8S)-8-(4-chlorophenyl)-6-oxo-3-(3-phenylpropyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name(8S)-8-(4-chlorophenyl)-6-oxo-3-(3-phenylpropyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID28869075
Molecular FormulaC23H22ClN3OS
Molecular Weight423.97 g/mol
Exact Mass423.12
IUPAC Name(8S)-8-(4-chlorophenyl)-6-oxo-3-(3-phenylpropyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(CCCc3ccccc3)CN2C(=O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3OS/c24-19-10-8-18(9-11-19)20-13-22(28)27-15-26(16-29-23(27)21(20)14-25)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20H,4,7,12-13,15-16H2/t20-/m0/s1
InChIKeyNYJINFHPEBZKDX-FQEVSTJZSA-N
XLogP4.99
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(8R)-3-benzyl-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771294
3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857731
(8S)-3,8-bis(4-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177161
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-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-chlorophenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4886639
(8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177536
(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-(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
3-(4-chlorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857849
8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 23604583
(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

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(4-chlorophenyl)-6-oxo-3-(3-phenylpropyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of (8S)-8-(4-chlorophenyl)-6-oxo-3-(3-phenylpropyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 28869075) is (8S)-8-(4-chlorophenyl)-6-oxo-3-(3-phenylpropyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for (8S)-8-(4-chlorophenyl)-6-oxo-3-(3-phenylpropyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for (8S)-8-(4-chlorophenyl)-6-oxo-3-(3-phenylpropyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(CCCc3ccccc3)CN2C(=O)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (8S)-8-(4-chlorophenyl)-6-oxo-3-(3-phenylpropyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is NYJINFHPEBZKDX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22ClN3OS/c24-19-10-8-18(9-11-19)20-13-22(28)27-15-26(16-29-23(27)21(20)14-25)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20H,4,7,12-13,15-16H2/t20-/m0/s1.
What are the key properties of (8S)-8-(4-chlorophenyl)-6-oxo-3-(3-phenylpropyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8S)-8-(4-chlorophenyl)-6-oxo-3-(3-phenylpropyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 423.97 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(4-chlorophenyl)-6-oxo-3-(3-phenylpropyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 28869075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).