2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid

C17H19ClN2O4S — CID 119177844

IUPAC2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)CC2Sc3ccc(Cl)cc3NC2=O)CC1
InChIInChI=1S/C17H19ClN2O4S/c18-11-1-2-13-12(8-11)19-17(24)14(25-13)9-15(21)20-5-3-10(4-6-20)7-16(22)23/h1-2,8,10,14H,3-7,9H2,(H,19,24)(H,22,23)
InChIKeyVHGQSCGTOPOKRA-UHFFFAOYSA-N
MW382.87 g/mol
LogP2.86
Rot. Bonds4

About 2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid

2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid (PubChem CID 119177844) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is 2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid
PubChem CID119177844
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC Name2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)CC2Sc3ccc(Cl)cc3NC2=O)CC1
InChIInChI=1S/C17H19ClN2O4S/c18-11-1-2-13-12(8-11)19-17(24)14(25-13)9-15(21)20-5-3-10(4-6-20)7-16(22)23/h1-2,8,10,14H,3-7,9H2,(H,19,24)(H,22,23)
InChIKeyVHGQSCGTOPOKRA-UHFFFAOYSA-N
XLogP2.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119622186
2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 71888077
1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-N-methylpiperidine-4-carboxamide
CID 55518192
2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 120819327
6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55588937
6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 17393034
(2R)-6-chloro-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25388740
6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55518521
(2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 99808424
6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 102557325
(3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide
CID 34326072
2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide
CID 42123683

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid (CID 119177844) is 2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)CC2Sc3ccc(Cl)cc3NC2=O)CC1.
What is the InChIKey of 2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid?
The InChIKey is VHGQSCGTOPOKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c18-11-1-2-13-12(8-11)19-17(24)14(25-13)9-15(21)20-5-3-10(4-6-20)7-16(22)23/h1-2,8,10,14H,3-7,9H2,(H,19,24)(H,22,23).
What are the key properties of 2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid?
2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid has a molecular weight of 382.87 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119177844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).