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

C16H19ClN2O2S — CID 17393034

IUPAC6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCC1CCCN(C(=O)CC2Sc3ccc(Cl)cc3NC2=O)C1
InChIInChI=1S/C16H19ClN2O2S/c1-10-3-2-6-19(9-10)15(20)8-14-16(21)18-12-7-11(17)4-5-13(12)22-14/h4-5,7,10,14H,2-3,6,8-9H2,1H3,(H,18,21)
InChIKeyVQUVSOQVCXRGHE-UHFFFAOYSA-N
MW338.86 g/mol
LogP3.40
Rot. Bonds2

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

6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 17393034) has the molecular formula C16H19ClN2O2S and a molecular weight of 338.86 g/mol. Its IUPAC name is 6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID17393034
Molecular FormulaC16H19ClN2O2S
Molecular Weight338.86 g/mol
Exact Mass338.09
IUPAC Name6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCC1CCCN(C(=O)CC2Sc3ccc(Cl)cc3NC2=O)C1
InChIInChI=1S/C16H19ClN2O2S/c1-10-3-2-6-19(9-10)15(20)8-14-16(21)18-12-7-11(17)4-5-13(12)22-14/h4-5,7,10,14H,2-3,6,8-9H2,1H3,(H,18,21)
InChIKeyVQUVSOQVCXRGHE-UHFFFAOYSA-N
XLogP3.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-6-chloro-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25388740
(3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide
CID 34326072
2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 120819327
2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177844
6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55588937
(2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 95141265
1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-N-methylpiperidine-4-carboxamide
CID 55518192
(2R)-2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 99697094
6-chloro-2-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]-4H-1,4-benzothiazin-3-one
CID 48689401
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119631476
2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide
CID 42123683
2-methyl-6-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 110771620

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 17393034) is 6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is CC1CCCN(C(=O)CC2Sc3ccc(Cl)cc3NC2=O)C1.
What is the InChIKey of 6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is VQUVSOQVCXRGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2S/c1-10-3-2-6-19(9-10)15(20)8-14-16(21)18-12-7-11(17)4-5-13(12)22-14/h4-5,7,10,14H,2-3,6,8-9H2,1H3,(H,18,21).
What are the key properties of 6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 338.86 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 17393034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).