[6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol

C23H27N3O3S — CID 10717286

IUPAC[6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol
SMILESOCC1COCC(CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1
InChIInChI=1S/C23H27N3O3S/c27-14-18-16-28-15-17(29-18)13-25-9-11-26(12-10-25)23-19-5-1-3-7-21(19)30-22-8-4-2-6-20(22)24-23/h1-8,17-18,27H,9-16H2
InChIKeyFISAHGXZGIYRLA-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.62
Rot. Bonds3

About [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol

[6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol (PubChem CID 10717286) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol.

Molecular Properties

Compound Name[6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol
PubChem CID10717286
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name[6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol
SMILESOCC1COCC(CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1
InChIInChI=1S/C23H27N3O3S/c27-14-18-16-28-15-17(29-18)13-25-9-11-26(12-10-25)23-19-5-1-3-7-21(19)30-22-8-4-2-6-20(22)24-23/h1-8,17-18,27H,9-16H2
InChIKeyFISAHGXZGIYRLA-UHFFFAOYSA-N
XLogP2.62
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol?
The IUPAC name of [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol (CID 10717286) is [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol.
What is the SMILES notation for [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol?
The canonical SMILES for [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol is OCC1COCC(CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1.
What is the InChIKey of [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol?
The InChIKey is FISAHGXZGIYRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c27-14-18-16-28-15-17(29-18)13-25-9-11-26(12-10-25)23-19-5-1-3-7-21(19)30-22-8-4-2-6-20(22)24-23/h1-8,17-18,27H,9-16H2.
What are the key properties of [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol?
[6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol has a molecular weight of 425.55 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol is sourced from PubChem (CID 10717286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).