[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

C19H20N6O3S — CID 95803238

IUPAC[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESO=C(c1cnn2cccnc12)N1CCC[C@H]([C@@H]2Nc3ccccc3S(=O)(=O)N2)C1
InChIInChI=1S/C19H20N6O3S/c26-19(14-11-21-25-10-4-8-20-18(14)25)24-9-3-5-13(12-24)17-22-15-6-1-2-7-16(15)29(27,28)23-17/h1-2,4,6-8,10-11,13,17,22-23H,3,5,9,12H2/t13-,17+/m0/s1
InChIKeyREMJQFULYXHCNK-SUMWQHHRSA-N
MW412.48 g/mol
LogP1.31
Rot. Bonds2

About [(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (PubChem CID 95803238) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is [(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
PubChem CID95803238
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESO=C(c1cnn2cccnc12)N1CCC[C@H]([C@@H]2Nc3ccccc3S(=O)(=O)N2)C1
InChIInChI=1S/C19H20N6O3S/c26-19(14-11-21-25-10-4-8-20-18(14)25)24-9-3-5-13(12-24)17-22-15-6-1-2-7-16(15)29(27,28)23-17/h1-2,4,6-8,10-11,13,17,22-23H,3,5,9,12H2/t13-,17+/m0/s1
InChIKeyREMJQFULYXHCNK-SUMWQHHRSA-N
XLogP1.31
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The IUPAC name of [(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (CID 95803238) is [(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.
What is the SMILES notation for [(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The canonical SMILES for [(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is O=C(c1cnn2cccnc12)N1CCC[C@H]([C@@H]2Nc3ccccc3S(=O)(=O)N2)C1.
What is the InChIKey of [(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The InChIKey is REMJQFULYXHCNK-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H20N6O3S/c26-19(14-11-21-25-10-4-8-20-18(14)25)24-9-3-5-13(12-24)17-22-15-6-1-2-7-16(15)29(27,28)23-17/h1-2,4,6-8,10-11,13,17,22-23H,3,5,9,12H2/t13-,17+/m0/s1.
What are the key properties of [(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone has a molecular weight of 412.48 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is sourced from PubChem (CID 95803238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).