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

C26H27N5O4S — CID 149095091

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

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone (PubChem CID 149095091) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone
• PubChem CID: 149095091
• Molecular Formula: C26H27N5O4S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.18
• IUPAC Name: [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone
• SMILES: Cc1ccc(-c2cc(C(=O)N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)N5)C3)ccn2)cc1
• InChI: InChI=1S/C26H27N5O4S/c1-17-7-9-19(10-8-17)22-14-20(11-12-28-22)26(32)31-13-3-4-18(15-31)16-35-23-6-2-5-21-24(23)25(27)30-36(33,34)29-21/h2,5-12,14,18,29H,3-4,13,15-16H2,1H3,(H2,27,30)/t18-/m0/s1
• InChIKey: QTLCPVJNRSGROD-SFHVURJKSA-N
• XLogP: 3.36
• TPSA: 126.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone (CID 149095091) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone.

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

The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone is Cc1ccc(-c2cc(C(=O)N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)N5)C3)ccn2)cc1.

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

The InChIKey is QTLCPVJNRSGROD-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-17-7-9-19(10-8-17)22-14-20(11-12-28-22)26(32)31-13-3-4-18(15-31)16-35-23-6-2-5-21-24(23)25(27)30-36(33,34)29-21/h2,5-12,14,18,29H,3-4,13,15-16H2,1H3,(H2,27,30)/t18-/m0/s1.

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

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone has a molecular weight of 505.60 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone is sourced from PubChem (CID 149095091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).