[1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone

C23H31F3N2O5S — CID 10074858

About [1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone

[1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone (PubChem CID 10074858) has the molecular formula C23H31F3N2O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is [1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone.

Molecular Properties

• Compound Name: [1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone
• PubChem CID: 10074858
• Molecular Formula: C23H31F3N2O5S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.19
• IUPAC Name: [1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone
• SMILES: CC(O)[C@@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3S(=O)(=O)C2)CC[C@H](N(C)C2CCOCC2)C1
• InChI: InChI=1S/C23H31F3N2O5S/c1-15(29)22(8-5-19(12-22)27(2)18-6-9-33-10-7-18)21(30)28-13-16-11-17(23(24,25)26)3-4-20(16)34(31,32)14-28/h3-4,11,15,18-19,29H,5-10,12-14H2,1-2H3/t15?,19-,22+/m0/s1
• InChIKey: ZTQOXXMWCNZYAL-ORDHDVHWSA-N
• XLogP: 2.81
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone?

The IUPAC name of [1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone (CID 10074858) is [1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone.

What is the SMILES notation for [1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone?

The canonical SMILES for [1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone is CC(O)[C@@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3S(=O)(=O)C2)CC[C@H](N(C)C2CCOCC2)C1.

What is the InChIKey of [1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone?

The InChIKey is ZTQOXXMWCNZYAL-ORDHDVHWSA-N. The full InChI is InChI=1S/C23H31F3N2O5S/c1-15(29)22(8-5-19(12-22)27(2)18-6-9-33-10-7-18)21(30)28-13-16-11-17(23(24,25)26)3-4-20(16)34(31,32)14-28/h3-4,11,15,18-19,29H,5-10,12-14H2,1-2H3/t15?,19-,22+/m0/s1.

What are the key properties of [1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone?

[1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone has a molecular weight of 504.57 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone is sourced from PubChem (CID 10074858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).