6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C19H24ClN3O3S — CID 55588937

IUPAC6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)CC2Sc3ccc(Cl)cc3NC2=O)CC1
InChIInChI=1S/C19H24ClN3O3S/c1-19(2,3)18(26)23-8-6-22(7-9-23)16(24)11-15-17(25)21-13-10-12(20)4-5-14(13)27-15/h4-5,10,15H,6-9,11H2,1-3H3,(H,21,25)
InChIKeyOHNGBBXBAPHLNU-UHFFFAOYSA-N
MW409.94 g/mol
LogP2.86
Rot. Bonds2

About 6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 55588937) has the molecular formula C19H24ClN3O3S and a molecular weight of 409.94 g/mol. Its IUPAC name is 6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID55588937
Molecular FormulaC19H24ClN3O3S
Molecular Weight409.94 g/mol
Exact Mass409.12
IUPAC Name6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)CC2Sc3ccc(Cl)cc3NC2=O)CC1
InChIInChI=1S/C19H24ClN3O3S/c1-19(2,3)18(26)23-8-6-22(7-9-23)16(24)11-15-17(25)21-13-10-12(20)4-5-14(13)27-15/h4-5,10,15H,6-9,11H2,1-3H3,(H,21,25)
InChIKeyOHNGBBXBAPHLNU-UHFFFAOYSA-N
XLogP2.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 55588937) is 6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is CC(C)(C)C(=O)N1CCN(C(=O)CC2Sc3ccc(Cl)cc3NC2=O)CC1.
What is the InChIKey of 6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is OHNGBBXBAPHLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3S/c1-19(2,3)18(26)23-8-6-22(7-9-23)16(24)11-15-17(25)21-13-10-12(20)4-5-14(13)27-15/h4-5,10,15H,6-9,11H2,1-3H3,(H,21,25).
What are the key properties of 6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 409.94 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 55588937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).