2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C15H20N3O2S+ — CID 4079849

IUPAC2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESC[NH+]1CCN(C(=O)CC2Sc3ccccc3NC2=O)CC1
InChIInChI=1S/C15H19N3O2S/c1-17-6-8-18(9-7-17)14(19)10-13-15(20)16-11-4-2-3-5-12(11)21-13/h2-5,13H,6-10H2,1H3,(H,16,20)/p+1
InChIKeyJHJOBCGIOUZZIT-UHFFFAOYSA-O
MW306.41 g/mol
LogP-0.15
Rot. Bonds2

About 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one

2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 4079849) has the molecular formula C15H20N3O2S+ and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID4079849
Molecular FormulaC15H20N3O2S+
Molecular Weight306.41 g/mol
Exact Mass306.13
IUPAC Name2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESC[NH+]1CCN(C(=O)CC2Sc3ccccc3NC2=O)CC1
InChIInChI=1S/C15H19N3O2S/c1-17-6-8-18(9-7-17)14(19)10-13-15(20)16-11-4-2-3-5-12(11)21-13/h2-5,13H,6-10H2,1H3,(H,16,20)/p+1
InChIKeyJHJOBCGIOUZZIT-UHFFFAOYSA-O
XLogP-0.15
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

(2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 95141265
(2R)-2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 95579769
(2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9414352
ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate
CID 51162080
(2S)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 8642377
(2R)-2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25353914
(2R)-2-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 97236864
(2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 9452103
(2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 9109815
(2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9106052
(2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9415539
2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 17479870

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 4079849) is 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is C[NH+]1CCN(C(=O)CC2Sc3ccccc3NC2=O)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is JHJOBCGIOUZZIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19N3O2S/c1-17-6-8-18(9-7-17)14(19)10-13-15(20)16-11-4-2-3-5-12(11)21-13/h2-5,13H,6-10H2,1H3,(H,16,20)/p+1.
What are the key properties of 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 306.41 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 4079849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).