2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine

C18H29BN2O4S — CID 155776024

IUPAC2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine
SMILESCC1(C)OB(c2c(COC3CCCCO3)nn3c2CSCC3)OC1(C)C
InChIInChI=1S/C18H29BN2O4S/c1-17(2)18(3,4)25-19(24-17)16-13(11-23-15-7-5-6-9-22-15)20-21-8-10-26-12-14(16)21/h15H,5-12H2,1-4H3
InChIKeyKFRWGQJTNZZIQG-UHFFFAOYSA-N
MW380.32 g/mol
LogP2.47
Rot. Bonds4

About 2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine

2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine (PubChem CID 155776024) has the molecular formula C18H29BN2O4S and a molecular weight of 380.32 g/mol. Its IUPAC name is 2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine.

Molecular Properties

Compound Name2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine
PubChem CID155776024
Molecular FormulaC18H29BN2O4S
Molecular Weight380.32 g/mol
Exact Mass380.19
IUPAC Name2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine
SMILESCC1(C)OB(c2c(COC3CCCCO3)nn3c2CSCC3)OC1(C)C
InChIInChI=1S/C18H29BN2O4S/c1-17(2)18(3,4)25-19(24-17)16-13(11-23-15-7-5-6-9-22-15)20-21-8-10-26-12-14(16)21/h15H,5-12H2,1-4H3
InChIKeyKFRWGQJTNZZIQG-UHFFFAOYSA-N
XLogP2.47
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine with MolForge

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Related Compounds

1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 151692200
5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 152639317
[1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol
CID 154032516
3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine
CID 155019714
3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 155019474
6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 125499694
3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59515301
2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 162533057
4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane
CID 140883189
4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane
CID 138111435
1-methyl-5-[[(2R)-oxan-2-yl]oxymethyl]pyrazol-3-amine
CID 124673951
N-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 170600981

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine?
The IUPAC name of 2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine (CID 155776024) is 2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine.
What is the SMILES notation for 2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine?
The canonical SMILES for 2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine is CC1(C)OB(c2c(COC3CCCCO3)nn3c2CSCC3)OC1(C)C.
What is the InChIKey of 2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine?
The InChIKey is KFRWGQJTNZZIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O4S/c1-17(2)18(3,4)25-19(24-17)16-13(11-23-15-7-5-6-9-22-15)20-21-8-10-26-12-14(16)21/h15H,5-12H2,1-4H3.
What are the key properties of 2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine?
2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine has a molecular weight of 380.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine is sourced from PubChem (CID 155776024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).