2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C25H25N3O2S — CID 17479870

IUPAC2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1CC(=O)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C25H25N3O2S/c29-24(16-23-25(30)26-21-10-3-4-11-22(21)31-23)28-14-12-27(13-15-28)17-19-8-5-7-18-6-1-2-9-20(18)19/h1-11,23H,12-17H2,(H,26,30)
InChIKeyVJJHIFMOTDBWOI-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.99
Rot. Bonds4

About 2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 17479870) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID17479870
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1CC(=O)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C25H25N3O2S/c29-24(16-23-25(30)26-21-10-3-4-11-22(21)31-23)28-14-12-27(13-15-28)17-19-8-5-7-18-6-1-2-9-20(18)19/h1-11,23H,12-17H2,(H,26,30)
InChIKeyVJJHIFMOTDBWOI-UHFFFAOYSA-N
XLogP3.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 17479870) is 2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2SC1CC(=O)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is VJJHIFMOTDBWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c29-24(16-23-25(30)26-21-10-3-4-11-22(21)31-23)28-14-12-27(13-15-28)17-19-8-5-7-18-6-1-2-9-20(18)19/h1-11,23H,12-17H2,(H,26,30).
What are the key properties of 2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 431.56 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 17479870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).