2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide

C18H17F3N4O2S — CID 55932752

IUPAC2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
SMILESO=C(CN1C(=O)CSc2ccccc21)NCCNc1ncccc1C(F)(F)F
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)12-4-3-7-23-17(12)24-9-8-22-15(26)10-25-13-5-1-2-6-14(13)28-11-16(25)27/h1-7H,8-11H2,(H,22,26)(H,23,24)
InChIKeyYMKRBCKJKOKPDO-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.77
Rot. Bonds6

About 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide

2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide (PubChem CID 55932752) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
PubChem CID55932752
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
SMILESO=C(CN1C(=O)CSc2ccccc21)NCCNc1ncccc1C(F)(F)F
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)12-4-3-7-23-17(12)24-9-8-22-15(26)10-25-13-5-1-2-6-14(13)28-11-16(25)27/h1-7H,8-11H2,(H,22,26)(H,23,24)
InChIKeyYMKRBCKJKOKPDO-UHFFFAOYSA-N
XLogP2.77
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide?
The IUPAC name of 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide (CID 55932752) is 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide?
The canonical SMILES for 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide is O=C(CN1C(=O)CSc2ccccc21)NCCNc1ncccc1C(F)(F)F.
What is the InChIKey of 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide?
The InChIKey is YMKRBCKJKOKPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c19-18(20,21)12-4-3-7-23-17(12)24-9-8-22-15(26)10-25-13-5-1-2-6-14(13)28-11-16(25)27/h1-7H,8-11H2,(H,22,26)(H,23,24).
What are the key properties of 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide?
2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide has a molecular weight of 410.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide is sourced from PubChem (CID 55932752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).