[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone

C18H26N4O4S — CID 90040491

IUPAC[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone
SMILESNC1=NS(O)(O)Nc2cccc(OCC3CCCCN3C(=O)C3CCC3)c21
InChIInChI=1S/C18H26N4O4S/c19-17-16-14(20-27(24,25)21-17)8-4-9-15(16)26-11-13-7-1-2-10-22(13)18(23)12-5-3-6-12/h4,8-9,12-13,20,24-25H,1-3,5-7,10-11H2,(H2,19,21)
InChIKeyZHDISCNYCMSQTA-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.96
Rot. Bonds4

About [2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone

[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone (PubChem CID 90040491) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is [2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone
PubChem CID90040491
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone
SMILESNC1=NS(O)(O)Nc2cccc(OCC3CCCCN3C(=O)C3CCC3)c21
InChIInChI=1S/C18H26N4O4S/c19-17-16-14(20-27(24,25)21-17)8-4-9-15(16)26-11-13-7-1-2-10-22(13)18(23)12-5-3-6-12/h4,8-9,12-13,20,24-25H,1-3,5-7,10-11H2,(H2,19,21)
InChIKeyZHDISCNYCMSQTA-UHFFFAOYSA-N
XLogP2.96
TPSA120.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone?
The IUPAC name of [2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone (CID 90040491) is [2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone is NC1=NS(O)(O)Nc2cccc(OCC3CCCCN3C(=O)C3CCC3)c21.
What is the InChIKey of [2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone?
The InChIKey is ZHDISCNYCMSQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c19-17-16-14(20-27(24,25)21-17)8-4-9-15(16)26-11-13-7-1-2-10-22(13)18(23)12-5-3-6-12/h4,8-9,12-13,20,24-25H,1-3,5-7,10-11H2,(H2,19,21).
What are the key properties of [2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone?
[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone has a molecular weight of 394.50 g/mol, XLogP of 2.96, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 90040491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).