3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C21H27N3O2S2 — CID 92579228

IUPAC3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)Cc1ccc(CN2CCC[C@H](C3=NS(=O)(=O)c4ccccc4N3)C2)s1
InChIInChI=1S/C21H27N3O2S2/c1-15(2)12-17-9-10-18(27-17)14-24-11-5-6-16(13-24)21-22-19-7-3-4-8-20(19)28(25,26)23-21/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyAELPNHUJGYANGE-INIZCTEOSA-N
MW417.60 g/mol
LogP4.37
Rot. Bonds5

About 3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 92579228) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID92579228
Molecular FormulaC21H27N3O2S2
Molecular Weight417.60 g/mol
Exact Mass417.15
IUPAC Name3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)Cc1ccc(CN2CCC[C@H](C3=NS(=O)(=O)c4ccccc4N3)C2)s1
InChIInChI=1S/C21H27N3O2S2/c1-15(2)12-17-9-10-18(27-17)14-24-11-5-6-16(13-24)21-22-19-7-3-4-8-20(19)28(25,26)23-21/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyAELPNHUJGYANGE-INIZCTEOSA-N
XLogP4.37
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 92579228) is 3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CC(C)Cc1ccc(CN2CCC[C@H](C3=NS(=O)(=O)c4ccccc4N3)C2)s1.
What is the InChIKey of 3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is AELPNHUJGYANGE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c1-15(2)12-17-9-10-18(27-17)14-24-11-5-6-16(13-24)21-22-19-7-3-4-8-20(19)28(25,26)23-21/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 417.60 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 92579228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).