1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one

C21H25N5O4S — CID 73213803

IUPAC1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESNC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCCN3C(=O)CCc3ccncc3)c21
InChIInChI=1S/C21H25N5O4S/c22-21-20-17(24-31(28,29)25-21)5-3-6-18(20)30-14-16-4-1-2-13-26(16)19(27)8-7-15-9-11-23-12-10-15/h3,5-6,9-12,16,24H,1-2,4,7-8,13-14H2,(H2,22,25)/t16-/m1/s1
InChIKeyXLMRDKDDQHOHCO-MRXNPFEDSA-N
MW443.53 g/mol
LogP1.85
Rot. Bonds6

About 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one

1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 73213803) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID73213803
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESNC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCCN3C(=O)CCc3ccncc3)c21
InChIInChI=1S/C21H25N5O4S/c22-21-20-17(24-31(28,29)25-21)5-3-6-18(20)30-14-16-4-1-2-13-26(16)19(27)8-7-15-9-11-23-12-10-15/h3,5-6,9-12,16,24H,1-2,4,7-8,13-14H2,(H2,22,25)/t16-/m1/s1
InChIKeyXLMRDKDDQHOHCO-MRXNPFEDSA-N
XLogP1.85
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one (CID 73213803) is 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one is NC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCCN3C(=O)CCc3ccncc3)c21.
What is the InChIKey of 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is XLMRDKDDQHOHCO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N5O4S/c22-21-20-17(24-31(28,29)25-21)5-3-6-18(20)30-14-16-4-1-2-13-26(16)19(27)8-7-15-9-11-23-12-10-15/h3,5-6,9-12,16,24H,1-2,4,7-8,13-14H2,(H2,22,25)/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one?
1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 443.53 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 73213803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).