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

C17H22ClN3O2S — CID 120819327

IUPAC2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
SMILESCC1(C)CN(C(=O)CC2Sc3ccc(Cl)cc3NC2=O)CCC1N
InChIInChI=1S/C17H22ClN3O2S/c1-17(2)9-21(6-5-14(17)19)15(22)8-13-16(23)20-11-7-10(18)3-4-12(11)24-13/h3-4,7,13-14H,5-6,8-9,19H2,1-2H3,(H,20,23)
InChIKeyBLOBUIHISSWWIB-UHFFFAOYSA-N
MW367.90 g/mol
LogP2.73
Rot. Bonds2

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

2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one (PubChem CID 120819327) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is 2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
PubChem CID120819327
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC Name2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
SMILESCC1(C)CN(C(=O)CC2Sc3ccc(Cl)cc3NC2=O)CCC1N
InChIInChI=1S/C17H22ClN3O2S/c1-17(2)9-21(6-5-14(17)19)15(22)8-13-16(23)20-11-7-10(18)3-4-12(11)24-13/h3-4,7,13-14H,5-6,8-9,19H2,1-2H3,(H,20,23)
InChIKeyBLOBUIHISSWWIB-UHFFFAOYSA-N
XLogP2.73
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one (CID 120819327) is 2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one is CC1(C)CN(C(=O)CC2Sc3ccc(Cl)cc3NC2=O)CCC1N.
What is the InChIKey of 2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one?
The InChIKey is BLOBUIHISSWWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2S/c1-17(2)9-21(6-5-14(17)19)15(22)8-13-16(23)20-11-7-10(18)3-4-12(11)24-13/h3-4,7,13-14H,5-6,8-9,19H2,1-2H3,(H,20,23).
What are the key properties of 2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one?
2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one has a molecular weight of 367.90 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 120819327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).