4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

C24H23N5O2S — CID 92868576

IUPAC4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
SMILESCCC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C24H23N5O2S/c1-4-20(30)29-19-8-6-5-7-18(19)21-22(26-24(28-27-21)32-14-15(2)3)31-23(29)17-11-9-16(13-25)10-12-17/h5-12,15,23H,4,14H2,1-3H3/t23-/m0/s1
InChIKeyLEUDWKRTGIJYSU-QHCPKHFHSA-N
MW445.55 g/mol
LogP4.99
Rot. Bonds5

About 4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile (PubChem CID 92868576) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
PubChem CID92868576
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
SMILESCCC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C24H23N5O2S/c1-4-20(30)29-19-8-6-5-7-18(19)21-22(26-24(28-27-21)32-14-15(2)3)31-23(29)17-11-9-16(13-25)10-12-17/h5-12,15,23H,4,14H2,1-3H3/t23-/m0/s1
InChIKeyLEUDWKRTGIJYSU-QHCPKHFHSA-N
XLogP4.99
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-(4-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322633
1-[(6S)-6-(4-methoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868612
1-[6-(3-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322635
1-[(6S)-6-(3-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868598
4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
CID 92868799
1-[3-ethylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322584
4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
CID 92869071
1-[(6S)-3-ethylsulfanyl-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868467
1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868698
1-[(6R)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868595
1-[(6R)-6-(4-fluorophenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868793
1-[(6R)-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6408026

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?
The IUPAC name of 4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile (CID 92868576) is 4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile.
What is the SMILES notation for 4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?
The canonical SMILES for 4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile is CCC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@H]1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?
The InChIKey is LEUDWKRTGIJYSU-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-4-20(30)29-19-8-6-5-7-18(19)21-22(26-24(28-27-21)32-14-15(2)3)31-23(29)17-11-9-16(13-25)10-12-17/h5-12,15,23H,4,14H2,1-3H3/t23-/m0/s1.
What are the key properties of 4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?
4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile has a molecular weight of 445.55 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile is sourced from PubChem (CID 92868576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).