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

C20H22BrN3OS — CID 28771551

IUPAC(8S)-8-(4-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(C3CCCCC3)CN2C(=O)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3OS/c21-15-8-6-14(7-9-15)17-10-19(25)24-12-23(16-4-2-1-3-5-16)13-26-20(24)18(17)11-22/h6-9,16-17H,1-5,10,12-13H2/t17-/m0/s1
InChIKeyLCVGJNIKFGEUMF-KRWDZBQOSA-N
MW432.39 g/mol
LogP4.80
Rot. Bonds2

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

(8S)-8-(4-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 28771551) has the molecular formula C20H22BrN3OS and a molecular weight of 432.39 g/mol. Its IUPAC name is (8S)-8-(4-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name(8S)-8-(4-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID28771551
Molecular FormulaC20H22BrN3OS
Molecular Weight432.39 g/mol
Exact Mass431.07
IUPAC Name(8S)-8-(4-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(C3CCCCC3)CN2C(=O)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3OS/c21-15-8-6-14(7-9-15)17-10-19(25)24-12-23(16-4-2-1-3-5-16)13-26-20(24)18(17)11-22/h6-9,16-17H,1-5,10,12-13H2/t17-/m0/s1
InChIKeyLCVGJNIKFGEUMF-KRWDZBQOSA-N
XLogP4.80
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771523
(8S)-3-cyclohexyl-8-naphthalen-1-yl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771630
(8R)-3-cyclohexyl-8-(2-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771440
(8R)-3-cyclohexyl-6-oxo-8-(2,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2026926
(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
8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857944
(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
(8S)-3,8-bis(4-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177161
(8S)-3,8-bis(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2028657
3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 3567270
8-(4-fluorophenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 23604588
(8R)-8-(4-methylphenyl)-6-oxo-3-[(1S)-1-phenylethyl]-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28869049

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(4-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of (8S)-8-(4-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 28771551) is (8S)-8-(4-bromophenyl)-3-cyclohexyl-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-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for (8S)-8-(4-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(C3CCCCC3)CN2C(=O)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (8S)-8-(4-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is LCVGJNIKFGEUMF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22BrN3OS/c21-15-8-6-14(7-9-15)17-10-19(25)24-12-23(16-4-2-1-3-5-16)13-26-20(24)18(17)11-22/h6-9,16-17H,1-5,10,12-13H2/t17-/m0/s1.
What are the key properties of (8S)-8-(4-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8S)-8-(4-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 432.39 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(4-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 28771551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).