7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C19H24N4O2S2 — CID 24734076

IUPAC7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(CN1CCN(CCc3cccs3)CC1)N2
InChIInChI=1S/C19H24N4O2S2/c1-15-4-5-17-18(13-15)27(24,25)21-19(20-17)14-23-10-8-22(9-11-23)7-6-16-3-2-12-26-16/h2-5,12-13H,6-11,14H2,1H3,(H,20,21)
InChIKeyYPNUUMBCFNQBIW-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.43
Rot. Bonds5

About 7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 24734076) has the molecular formula C19H24N4O2S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID24734076
Molecular FormulaC19H24N4O2S2
Molecular Weight404.56 g/mol
Exact Mass404.13
IUPAC Name7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(CN1CCN(CCc3cccs3)CC1)N2
InChIInChI=1S/C19H24N4O2S2/c1-15-4-5-17-18(13-15)27(24,25)21-19(20-17)14-23-10-8-22(9-11-23)7-6-16-3-2-12-26-16/h2-5,12-13H,6-11,14H2,1H3,(H,20,21)
InChIKeyYPNUUMBCFNQBIW-UHFFFAOYSA-N
XLogP2.43
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 24734076) is 7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is Cc1ccc2c(c1)S(=O)(=O)N=C(CN1CCN(CCc3cccs3)CC1)N2.
What is the InChIKey of 7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is YPNUUMBCFNQBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S2/c1-15-4-5-17-18(13-15)27(24,25)21-19(20-17)14-23-10-8-22(9-11-23)7-6-16-3-2-12-26-16/h2-5,12-13H,6-11,14H2,1H3,(H,20,21).
What are the key properties of 7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 404.56 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 24734076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).