[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone

C21H22N6O4S — CID 73214599

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone
SMILESNC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCN(C(=O)c4ccn5ccnc5c4)C3)c21
InChIInChI=1S/C21H22N6O4S/c22-20-19-16(24-32(29,30)25-20)4-1-5-17(19)31-13-14-3-2-8-27(12-14)21(28)15-6-9-26-10-7-23-18(26)11-15/h1,4-7,9-11,14,24H,2-3,8,12-13H2,(H2,22,25)/t14-/m0/s1
InChIKeyZYKFZFMTSXAULS-AWEZNQCLSA-N
MW454.51 g/mol
LogP1.64
Rot. Bonds4

About [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone (PubChem CID 73214599) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone
PubChem CID73214599
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone
SMILESNC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCN(C(=O)c4ccn5ccnc5c4)C3)c21
InChIInChI=1S/C21H22N6O4S/c22-20-19-16(24-32(29,30)25-20)4-1-5-17(19)31-13-14-3-2-8-27(12-14)21(28)15-6-9-26-10-7-23-18(26)11-15/h1,4-7,9-11,14,24H,2-3,8,12-13H2,(H2,22,25)/t14-/m0/s1
InChIKeyZYKFZFMTSXAULS-AWEZNQCLSA-N
XLogP1.64
TPSA131.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone with MolForge

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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]-imidazo[1,2-a]pyridin-7-ylmethanone?
The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone (CID 73214599) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone.
What is the SMILES notation for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone?
The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone is NC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCN(C(=O)c4ccn5ccnc5c4)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]-imidazo[1,2-a]pyridin-7-ylmethanone?
The InChIKey is ZYKFZFMTSXAULS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N6O4S/c22-20-19-16(24-32(29,30)25-20)4-1-5-17(19)31-13-14-3-2-8-27(12-14)21(28)15-6-9-26-10-7-23-18(26)11-15/h1,4-7,9-11,14,24H,2-3,8,12-13H2,(H2,22,25)/t14-/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]-imidazo[1,2-a]pyridin-7-ylmethanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone has a molecular weight of 454.51 g/mol, XLogP of 1.64, 4 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-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone is sourced from PubChem (CID 73214599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).