5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one

C28H31N3O7S — CID 67121871

IUPAC5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one
SMILESCC(C)(O)CCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)N3)cc2)cn1
InChIInChI=1S/C28H31N3O7S/c1-28(2,33)14-15-36-27-13-10-20(17-29-27)38-24-5-3-4-21-22(24)11-12-25(21)37-19-8-6-18(7-9-19)23-16-26(32)31-39(34,35)30-23/h3-10,13,17,23,25,30,33H,11-12,14-16H2,1-2H3,(H,31,32)/t23?,25-/m1/s1
InChIKeyTZPFBBSLEKSXKB-XSWBTSGESA-N
MW553.64 g/mol
LogP3.88
Rot. Bonds9

About 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one

5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one (PubChem CID 67121871) has the molecular formula C28H31N3O7S and a molecular weight of 553.64 g/mol. Its IUPAC name is 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one.

Molecular Properties

Compound Name5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one
PubChem CID67121871
Molecular FormulaC28H31N3O7S
Molecular Weight553.64 g/mol
Exact Mass553.19
IUPAC Name5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one
SMILESCC(C)(O)CCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)N3)cc2)cn1
InChIInChI=1S/C28H31N3O7S/c1-28(2,33)14-15-36-27-13-10-20(17-29-27)38-24-5-3-4-21-22(24)11-12-25(21)37-19-8-6-18(7-9-19)23-16-26(32)31-39(34,35)30-23/h3-10,13,17,23,25,30,33H,11-12,14-16H2,1-2H3,(H,31,32)/t23?,25-/m1/s1
InChIKeyTZPFBBSLEKSXKB-XSWBTSGESA-N
XLogP3.88
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one?
The IUPAC name of 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one (CID 67121871) is 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one.
What is the SMILES notation for 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one?
The canonical SMILES for 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one is CC(C)(O)CCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)N3)cc2)cn1.
What is the InChIKey of 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one?
The InChIKey is TZPFBBSLEKSXKB-XSWBTSGESA-N. The full InChI is InChI=1S/C28H31N3O7S/c1-28(2,33)14-15-36-27-13-10-20(17-29-27)38-24-5-3-4-21-22(24)11-12-25(21)37-19-8-6-18(7-9-19)23-16-26(32)31-39(34,35)30-23/h3-10,13,17,23,25,30,33H,11-12,14-16H2,1-2H3,(H,31,32)/t23?,25-/m1/s1.
What are the key properties of 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one?
5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one has a molecular weight of 553.64 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one is sourced from PubChem (CID 67121871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).