N-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine

C19H21N7O2S — CID 154830290

IUPACN-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCN(C1=NS(=O)(=O)c2ccccc21)C1CCN(c2ncnc3c2ncn3C)CC1
InChIInChI=1S/C19H21N7O2S/c1-24-12-22-16-18(24)20-11-21-19(16)26-9-7-13(8-10-26)25(2)17-14-5-3-4-6-15(14)29(27,28)23-17/h3-6,11-13H,7-10H2,1-2H3
InChIKeyLNQGSAQBXXVJST-UHFFFAOYSA-N
MW411.49 g/mol
LogP1.41
Rot. Bonds2

About N-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine

N-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 154830290) has the molecular formula C19H21N7O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID154830290
Molecular FormulaC19H21N7O2S
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC NameN-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCN(C1=NS(=O)(=O)c2ccccc21)C1CCN(c2ncnc3c2ncn3C)CC1
InChIInChI=1S/C19H21N7O2S/c1-24-12-22-16-18(24)20-11-21-19(16)26-9-7-13(8-10-26)25(2)17-14-5-3-4-6-15(14)29(27,28)23-17/h3-6,11-13H,7-10H2,1-2H3
InChIKeyLNQGSAQBXXVJST-UHFFFAOYSA-N
XLogP1.41
TPSA96.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine with MolForge

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Related Compounds

N-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 154829388
N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 155799636
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one
CID 79120610
N-methyl-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 155798603
N-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine
CID 154829031
N-methyl-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 155799470
N-methyl-N-[1-(9-methylpurin-6-yl)pyrrolidin-3-yl]acetamide
CID 155974091
6-(azetidin-1-yl)-9-methylpurine
CID 147079717
4-[4-(9-methylpurin-6-yl)piperazin-1-yl]quinazoline
CID 154853696
9-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]purine
CID 154853569
N-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
CID 154829062
6-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-9-methylpurine
CID 154853625

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine (CID 154830290) is N-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine is CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(c2ncnc3c2ncn3C)CC1.
What is the InChIKey of N-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is LNQGSAQBXXVJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2S/c1-24-12-22-16-18(24)20-11-21-19(16)26-9-7-13(8-10-26)25(2)17-14-5-3-4-6-15(14)29(27,28)23-17/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of N-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine?
N-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 411.49 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 154830290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).