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

C25H24FN5O4S — CID 90071284

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-fluorophenyl)-4-pyridinyl]methanone
SMILESNC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-c5ccc(F)cc5)c4)C3)c21
InChIInChI=1S/C25H24FN5O4S/c26-19-8-6-17(7-9-19)21-13-18(10-11-28-21)25(32)31-12-2-3-16(14-31)15-35-22-5-1-4-20-23(22)24(27)30-36(33,34)29-20/h1,4-11,13,16,29H,2-3,12,14-15H2,(H2,27,30)/t16-/m0/s1
InChIKeyKAJVKBZLGQIHAO-INIZCTEOSA-N
MW509.56 g/mol
LogP3.19
Rot. Bonds5

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

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-fluorophenyl)-4-pyridinyl]methanone (PubChem CID 90071284) has the molecular formula C25H24FN5O4S and a molecular weight of 509.56 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-fluorophenyl)-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-fluorophenyl)-4-pyridinyl]methanone
PubChem CID90071284
Molecular FormulaC25H24FN5O4S
Molecular Weight509.56 g/mol
Exact Mass509.15
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-fluorophenyl)-4-pyridinyl]methanone
SMILESNC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-c5ccc(F)cc5)c4)C3)c21
InChIInChI=1S/C25H24FN5O4S/c26-19-8-6-17(7-9-19)21-13-18(10-11-28-21)25(32)31-12-2-3-16(14-31)15-35-22-5-1-4-20-23(22)24(27)30-36(33,34)29-20/h1,4-11,13,16,29H,2-3,12,14-15H2,(H2,27,30)/t16-/m0/s1
InChIKeyKAJVKBZLGQIHAO-INIZCTEOSA-N
XLogP3.19
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(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
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 123305872
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 73213660
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 123178809
3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid
CID 175335250
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 123481563
1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone
CID 123292109
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone
CID 73213587
2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-cyclopropylpyridine-4-carboxamide
CID 146366466
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 73214532
1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone
CID 129100538
[(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone
CID 166647707

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-fluorophenyl)-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-fluorophenyl)-4-pyridinyl]methanone (CID 90071284) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-4-pyridinyl]methanone is NC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-c5ccc(F)cc5)c4)C3)c21.
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-fluorophenyl)-4-pyridinyl]methanone?
The InChIKey is KAJVKBZLGQIHAO-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24FN5O4S/c26-19-8-6-17(7-9-19)21-13-18(10-11-28-21)25(32)31-12-2-3-16(14-31)15-35-22-5-1-4-20-23(22)24(27)30-36(33,34)29-20/h1,4-11,13,16,29H,2-3,12,14-15H2,(H2,27,30)/t16-/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-fluorophenyl)-4-pyridinyl]methanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-fluorophenyl)-4-pyridinyl]methanone has a molecular weight of 509.56 g/mol, XLogP of 3.19, 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-fluorophenyl)-4-pyridinyl]methanone is sourced from PubChem (CID 90071284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).