1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

C25H32BNO5S — CID 123895494

IUPAC1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCC1(C)OB(c2ccc(CC(=O)c3ccc(CN4CCS(=O)(=O)CC4)cc3)cc2)OC1(C)C
InChIInChI=1S/C25H32BNO5S/c1-24(2)25(3,4)32-26(31-24)22-11-7-19(8-12-22)17-23(28)21-9-5-20(6-10-21)18-27-13-15-33(29,30)16-14-27/h5-12H,13-18H2,1-4H3
InChIKeyDSUDPVLQNYIDSS-UHFFFAOYSA-N
MW469.41 g/mol
LogP2.64
Rot. Bonds6

About 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (PubChem CID 123895494) has the molecular formula C25H32BNO5S and a molecular weight of 469.41 g/mol. Its IUPAC name is 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
PubChem CID123895494
Molecular FormulaC25H32BNO5S
Molecular Weight469.41 g/mol
Exact Mass469.21
IUPAC Name1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCC1(C)OB(c2ccc(CC(=O)c3ccc(CN4CCS(=O)(=O)CC4)cc3)cc2)OC1(C)C
InChIInChI=1S/C25H32BNO5S/c1-24(2)25(3,4)32-26(31-24)22-11-7-19(8-12-22)17-23(28)21-9-5-20(6-10-21)18-27-13-15-33(29,30)16-14-27/h5-12H,13-18H2,1-4H3
InChIKeyDSUDPVLQNYIDSS-UHFFFAOYSA-N
XLogP2.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 126455489
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1-oxide
CID 144848834
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid
CID 105345699
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820
3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68571995
1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
CID 58677932
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 168511358
6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 172647443
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
CID 105345698

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The IUPAC name of 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (CID 123895494) is 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is CC1(C)OB(c2ccc(CC(=O)c3ccc(CN4CCS(=O)(=O)CC4)cc3)cc2)OC1(C)C.
What is the InChIKey of 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The InChIKey is DSUDPVLQNYIDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BNO5S/c1-24(2)25(3,4)32-26(31-24)22-11-7-19(8-12-22)17-23(28)21-9-5-20(6-10-21)18-27-13-15-33(29,30)16-14-27/h5-12H,13-18H2,1-4H3.
What are the key properties of 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone has a molecular weight of 469.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is sourced from PubChem (CID 123895494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).