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

C22H23N7O2S — CID 129303913

IUPAC[(3S)-3-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone
SMILESNC1=NSNc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-n5ccnc5)c4)C3)c21
InChIInChI=1S/C22H23N7O2S/c23-21-20-17(26-32-27-21)4-1-5-18(20)31-13-15-3-2-9-28(12-15)22(30)16-6-7-25-19(11-16)29-10-8-24-14-29/h1,4-8,10-11,14-15,26H,2-3,9,12-13H2,(H2,23,27)/t15-/m0/s1
InChIKeyZCRPXESXZODBER-HNNXBMFYSA-N
MW449.54 g/mol
LogP2.89
Rot. Bonds5

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

[(3S)-3-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone (PubChem CID 129303913) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone
PubChem CID129303913
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name[(3S)-3-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone
SMILESNC1=NSNc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-n5ccnc5)c4)C3)c21
InChIInChI=1S/C22H23N7O2S/c23-21-20-17(26-32-27-21)4-1-5-18(20)31-13-15-3-2-9-28(12-15)22(30)16-6-7-25-19(11-16)29-10-8-24-14-29/h1,4-8,10-11,14-15,26H,2-3,9,12-13H2,(H2,23,27)/t15-/m0/s1
InChIKeyZCRPXESXZODBER-HNNXBMFYSA-N
XLogP2.89
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-methyl-4-pyridinyl)methanone
CID 73213660
[(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
[(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
(2-imidazol-1-yl-4-pyridinyl)-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95281721
[(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone
CID 166647707
5-[[1-(5-methyl-2-pyridinyl)piperidin-3-yl]methoxy]-1H-2,1,3-benzothiadiazin-4-amine
CID 153402010
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 123178809
N-[1-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide
CID 144688411
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 123305872
N-[1-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-ethylimidazol-1-yl)pyridine-4-carboxamide
CID 144688467
N-[1-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[4-(methylcarbamoyl)imidazol-1-yl]pyridine-4-carboxamide
CID 144688494
(3-imidazol-1-ylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 122147578

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone?
The IUPAC name of [(3S)-3-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone (CID 129303913) is [(3S)-3-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone.
What is the SMILES notation for [(3S)-3-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone?
The canonical SMILES for [(3S)-3-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone is NC1=NSNc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-n5ccnc5)c4)C3)c21.
What is the InChIKey of [(3S)-3-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone?
The InChIKey is ZCRPXESXZODBER-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c23-21-20-17(26-32-27-21)4-1-5-18(20)31-13-15-3-2-9-28(12-15)22(30)16-6-7-25-19(11-16)29-10-8-24-14-29/h1,4-8,10-11,14-15,26H,2-3,9,12-13H2,(H2,23,27)/t15-/m0/s1.
What are the key properties of [(3S)-3-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone?
[(3S)-3-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone has a molecular weight of 449.54 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone is sourced from PubChem (CID 129303913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).