4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol

C23H31N3O5S — CID 18759909

IUPAC4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol
SMILESCOc1cccc2c1C(OC)CN(CCCN1CCN(c3ccc(O)cc3)CC1)S2(=O)=O
InChIInChI=1S/C23H31N3O5S/c1-30-20-5-3-6-22-23(20)21(31-2)17-26(32(22,28)29)12-4-11-24-13-15-25(16-14-24)18-7-9-19(27)10-8-18/h3,5-10,21,27H,4,11-17H2,1-2H3
InChIKeyHVPUICXQLLWRAI-UHFFFAOYSA-N
MW461.58 g/mol
LogP2.30
Rot. Bonds7

About 4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol

4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol (PubChem CID 18759909) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol
PubChem CID18759909
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol
SMILESCOc1cccc2c1C(OC)CN(CCCN1CCN(c3ccc(O)cc3)CC1)S2(=O)=O
InChIInChI=1S/C23H31N3O5S/c1-30-20-5-3-6-22-23(20)21(31-2)17-26(32(22,28)29)12-4-11-24-13-15-25(16-14-24)18-7-9-19(27)10-8-18/h3,5-10,21,27H,4,11-17H2,1-2H3
InChIKeyHVPUICXQLLWRAI-UHFFFAOYSA-N
XLogP2.30
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol (CID 18759909) is 4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol is COc1cccc2c1C(OC)CN(CCCN1CCN(c3ccc(O)cc3)CC1)S2(=O)=O.
What is the InChIKey of 4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol?
The InChIKey is HVPUICXQLLWRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-30-20-5-3-6-22-23(20)21(31-2)17-26(32(22,28)29)12-4-11-24-13-15-25(16-14-24)18-7-9-19(27)10-8-18/h3,5-10,21,27H,4,11-17H2,1-2H3.
What are the key properties of 4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol?
4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol has a molecular weight of 461.58 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol is sourced from PubChem (CID 18759909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).