2-(4-benzhydrylpiperazin-4-ium-1-yl)-4H-3,1-benzothiazine

C25H26N3S+ — CID 7033077

IUPAC2-(4-benzhydrylpiperazin-4-ium-1-yl)-4H-3,1-benzothiazine
SMILESc1ccc(C(c2ccccc2)[NH+]2CCN(C3=Nc4ccccc4CS3)CC2)cc1
InChIInChI=1S/C25H25N3S/c1-3-9-20(10-4-1)24(21-11-5-2-6-12-21)27-15-17-28(18-16-27)25-26-23-14-8-7-13-22(23)19-29-25/h1-14,24H,15-19H2/p+1
InChIKeyQACUCHFWWHMICG-UHFFFAOYSA-O
MW400.57 g/mol
LogP3.91
Rot. Bonds3

About 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4H-3,1-benzothiazine

2-(4-benzhydrylpiperazin-4-ium-1-yl)-4H-3,1-benzothiazine (PubChem CID 7033077) has the molecular formula C25H26N3S+ and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4H-3,1-benzothiazine.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-4-ium-1-yl)-4H-3,1-benzothiazine
PubChem CID7033077
Molecular FormulaC25H26N3S+
Molecular Weight400.57 g/mol
Exact Mass400.18
IUPAC Name2-(4-benzhydrylpiperazin-4-ium-1-yl)-4H-3,1-benzothiazine
SMILESc1ccc(C(c2ccccc2)[NH+]2CCN(C3=Nc4ccccc4CS3)CC2)cc1
InChIInChI=1S/C25H25N3S/c1-3-9-20(10-4-1)24(21-11-5-2-6-12-21)27-15-17-28(18-16-27)25-26-23-14-8-7-13-22(23)19-29-25/h1-14,24H,15-19H2/p+1
InChIKeyQACUCHFWWHMICG-UHFFFAOYSA-O
XLogP3.91
TPSA20.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4H-3,1-benzothiazine?
The IUPAC name of 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4H-3,1-benzothiazine (CID 7033077) is 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4H-3,1-benzothiazine.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4H-3,1-benzothiazine?
The canonical SMILES for 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4H-3,1-benzothiazine is c1ccc(C(c2ccccc2)[NH+]2CCN(C3=Nc4ccccc4CS3)CC2)cc1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4H-3,1-benzothiazine?
The InChIKey is QACUCHFWWHMICG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N3S/c1-3-9-20(10-4-1)24(21-11-5-2-6-12-21)27-15-17-28(18-16-27)25-26-23-14-8-7-13-22(23)19-29-25/h1-14,24H,15-19H2/p+1.
What are the key properties of 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4H-3,1-benzothiazine?
2-(4-benzhydrylpiperazin-4-ium-1-yl)-4H-3,1-benzothiazine has a molecular weight of 400.57 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4H-3,1-benzothiazine is sourced from PubChem (CID 7033077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).