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

C19H20FN5O4S — CID 73214377

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone
SMILESNC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(F)c4)C3)c21
InChIInChI=1S/C19H20FN5O4S/c20-16-9-13(6-7-22-16)19(26)25-8-2-3-12(10-25)11-29-15-5-1-4-14-17(15)18(21)24-30(27,28)23-14/h1,4-7,9,12,23H,2-3,8,10-11H2,(H2,21,24)/t12-/m0/s1
InChIKeyFGGSNXSNSUIYNC-LBPRGKRZSA-N
MW433.47 g/mol
LogP1.53
Rot. Bonds4

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

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone (PubChem CID 73214377) has the molecular formula C19H20FN5O4S and a molecular weight of 433.47 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-fluoro-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-fluoro-4-pyridinyl)methanone
PubChem CID73214377
Molecular FormulaC19H20FN5O4S
Molecular Weight433.47 g/mol
Exact Mass433.12
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone
SMILESNC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(F)c4)C3)c21
InChIInChI=1S/C19H20FN5O4S/c20-16-9-13(6-7-22-16)19(26)25-8-2-3-12(10-25)11-29-15-5-1-4-14-17(15)18(21)24-30(27,28)23-14/h1,4-7,9,12,23H,2-3,8,10-11H2,(H2,21,24)/t12-/m0/s1
InChIKeyFGGSNXSNSUIYNC-LBPRGKRZSA-N
XLogP1.53
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-fluoro-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-fluoro-4-pyridinyl)methanone (CID 73214377) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-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-fluoro-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-fluoro-4-pyridinyl)methanone is NC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(F)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-fluoro-4-pyridinyl)methanone?
The InChIKey is FGGSNXSNSUIYNC-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20FN5O4S/c20-16-9-13(6-7-22-16)19(26)25-8-2-3-12(10-25)11-29-15-5-1-4-14-17(15)18(21)24-30(27,28)23-14/h1,4-7,9,12,23H,2-3,8,10-11H2,(H2,21,24)/t12-/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-fluoro-4-pyridinyl)methanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone has a molecular weight of 433.47 g/mol, XLogP of 1.53, 4 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-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 73214377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).