2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide

C19H20ClN5O2S — CID 55705341

IUPAC2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H20ClN5O2S/c20-12-2-3-15-14(10-12)24-18(27)16(28-15)11-17(26)23-13-4-8-25(9-5-13)19-21-6-1-7-22-19/h1-3,6-7,10,13,16H,4-5,8-9,11H2,(H,23,26)(H,24,27)
InChIKeyXTNCEXKAAGJKCN-UHFFFAOYSA-N
MW417.92 g/mol
LogP2.72
Rot. Bonds4

About 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide (PubChem CID 55705341) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
PubChem CID55705341
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H20ClN5O2S/c20-12-2-3-15-14(10-12)24-18(27)16(28-15)11-17(26)23-13-4-8-25(9-5-13)19-21-6-1-7-22-19/h1-3,6-7,10,13,16H,4-5,8-9,11H2,(H,23,26)(H,24,27)
InChIKeyXTNCEXKAAGJKCN-UHFFFAOYSA-N
XLogP2.72
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide (CID 55705341) is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide is O=C(CC1Sc2ccc(Cl)cc2NC1=O)NC1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide?
The InChIKey is XTNCEXKAAGJKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c20-12-2-3-15-14(10-12)24-18(27)16(28-15)11-17(26)23-13-4-8-25(9-5-13)19-21-6-1-7-22-19/h1-3,6-7,10,13,16H,4-5,8-9,11H2,(H,23,26)(H,24,27).
What are the key properties of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide?
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide has a molecular weight of 417.92 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide is sourced from PubChem (CID 55705341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).