2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine

About 2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine

2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine (PubChem CID 88678570) has the molecular formula C36H48N3O6S- and a molecular weight of 650.86 g/mol. Its IUPAC name is 2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine.

Molecular Properties

Compound Name	2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine
PubChem CID	88678570
Molecular Formula	C36H48N3O6S-
Molecular Weight	650.86 g/mol
Exact Mass	650.33
IUPAC Name	2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine
SMILES	COc1cc(CCN2CCN(CCCCOc3c(OC)cccc3C3(C)Sc4ccccc4C(C)N3[O-])CC2)cc(OC)c1OC
InChI	InChI=1S/C36H48N3O6S/c1-26-28-12-7-8-15-33(28)46-36(2,39(26)40)29-13-11-14-30(41-3)34(29)45-23-10-9-17-37-19-21-38(22-20-37)18-16-27-24-31(42-4)35(44-6)32(25-27)43-5/h7-8,11-15,24-26H,9-10,16-23H2,1-6H3/q-1
InChIKey	ZDAMGDKYJNUHRB-UHFFFAOYSA-N
XLogP	6.58
TPSA	78.93 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	14
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine?

The IUPAC name of 2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine (CID 88678570) is 2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine.

What is the SMILES notation for 2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine?

The canonical SMILES for 2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine is COc1cc(CCN2CCN(CCCCOc3c(OC)cccc3C3(C)Sc4ccccc4C(C)N3[O-])CC2)cc(OC)c1OC.

What is the InChIKey of 2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine?

The InChIKey is ZDAMGDKYJNUHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N3O6S/c1-26-28-12-7-8-15-33(28)46-36(2,39(26)40)29-13-11-14-30(41-3)34(29)45-23-10-9-17-37-19-21-38(22-20-37)18-16-27-24-31(42-4)35(44-6)32(25-27)43-5/h7-8,11-15,24-26H,9-10,16-23H2,1-6H3/q-1.

What are the key properties of 2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine?

2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine has a molecular weight of 650.86 g/mol, XLogP of 6.58, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine is sourced from PubChem (CID 88678570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).