[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-hydroxyphenyl)-4-pyridinyl]methanone

C26H26N4O5S — CID 149013031

About [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-hydroxyphenyl)-4-pyridinyl]methanone

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-hydroxyphenyl)-4-pyridinyl]methanone (PubChem CID 149013031) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-hydroxyphenyl)-4-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-hydroxyphenyl)-4-pyridinyl]methanone
• PubChem CID: 149013031
• Molecular Formula: C26H26N4O5S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.16
• IUPAC Name: [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-hydroxyphenyl)-4-pyridinyl]methanone
• SMILES: NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-c5cccc(O)c5)c4)C3)c21
• InChI: InChI=1S/C26H26N4O5S/c27-25-24-20(16-36(33,34)29-25)6-2-8-23(24)35-15-17-4-3-11-30(14-17)26(32)19-9-10-28-22(13-19)18-5-1-7-21(31)12-18/h1-2,5-10,12-13,17,31H,3-4,11,14-16H2,(H2,27,29)/t17-/m0/s1
• InChIKey: QBZVLIOBQCIASW-KRWDZBQOSA-N
• XLogP: 2.93
• TPSA: 135.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-hydroxyphenyl)-4-pyridinyl]methanone?

The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-hydroxyphenyl)-4-pyridinyl]methanone (CID 149013031) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-hydroxyphenyl)-4-pyridinyl]methanone.

What is the SMILES notation for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-hydroxyphenyl)-4-pyridinyl]methanone?

The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-hydroxyphenyl)-4-pyridinyl]methanone is NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-c5cccc(O)c5)c4)C3)c21.

What is the InChIKey of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-hydroxyphenyl)-4-pyridinyl]methanone?

The InChIKey is QBZVLIOBQCIASW-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26N4O5S/c27-25-24-20(16-36(33,34)29-25)6-2-8-23(24)35-15-17-4-3-11-30(14-17)26(32)19-9-10-28-22(13-19)18-5-1-7-21(31)12-18/h1-2,5-10,12-13,17,31H,3-4,11,14-16H2,(H2,27,29)/t17-/m0/s1.

What are the key properties of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-hydroxyphenyl)-4-pyridinyl]methanone?

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-hydroxyphenyl)-4-pyridinyl]methanone has a molecular weight of 506.58 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-hydroxyphenyl)-4-pyridinyl]methanone is sourced from PubChem (CID 149013031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).