1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

C19H23N5O3S — CID 92563745

IUPAC1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2CCC[C@@H](C3=NS(=O)(=O)c4ccccc4N3)C2)c1
InChIInChI=1S/C19H23N5O3S/c1-14-11-20-24(12-14)10-8-18(25)23-9-4-5-15(13-23)19-21-16-6-2-3-7-17(16)28(26,27)22-19/h2-3,6-7,11-12,15H,4-5,8-10,13H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyJIWTVHPMRAHIPS-OAHLLOKOSA-N
MW401.49 g/mol
LogP2.03
Rot. Bonds4

About 1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (PubChem CID 92563745) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
PubChem CID92563745
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2CCC[C@@H](C3=NS(=O)(=O)c4ccccc4N3)C2)c1
InChIInChI=1S/C19H23N5O3S/c1-14-11-20-24(12-14)10-8-18(25)23-9-4-5-15(13-23)19-21-16-6-2-3-7-17(16)28(26,27)22-19/h2-3,6-7,11-12,15H,4-5,8-10,13H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyJIWTVHPMRAHIPS-OAHLLOKOSA-N
XLogP2.03
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (CID 92563745) is 1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is Cc1cnn(CCC(=O)N2CCC[C@@H](C3=NS(=O)(=O)c4ccccc4N3)C2)c1.
What is the InChIKey of 1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The InChIKey is JIWTVHPMRAHIPS-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-14-11-20-24(12-14)10-8-18(25)23-9-4-5-15(13-23)19-21-16-6-2-3-7-17(16)28(26,27)22-19/h2-3,6-7,11-12,15H,4-5,8-10,13H2,1H3,(H,21,22)/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one has a molecular weight of 401.49 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 92563745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).