N-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine

C16H20N6O2S — CID 154829031

IUPACN-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine
SMILESCN(C1=NS(=O)(=O)c2ccccc21)C1CCN(CCn2nccn2)C1
InChIInChI=1S/C16H20N6O2S/c1-20(16-14-4-2-3-5-15(14)25(23,24)19-16)13-6-9-21(12-13)10-11-22-17-7-8-18-22/h2-5,7-8,13H,6,9-12H2,1H3
InChIKeyVCKRVFJLWXETOJ-UHFFFAOYSA-N
MW360.44 g/mol
LogP0.43
Rot. Bonds4

About N-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine

N-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine (PubChem CID 154829031) has the molecular formula C16H20N6O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine
PubChem CID154829031
Molecular FormulaC16H20N6O2S
Molecular Weight360.44 g/mol
Exact Mass360.14
IUPAC NameN-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine
SMILESCN(C1=NS(=O)(=O)c2ccccc21)C1CCN(CCn2nccn2)C1
InChIInChI=1S/C16H20N6O2S/c1-20(16-14-4-2-3-5-15(14)25(23,24)19-16)13-6-9-21(12-13)10-11-22-17-7-8-18-22/h2-5,7-8,13H,6,9-12H2,1H3
InChIKeyVCKRVFJLWXETOJ-UHFFFAOYSA-N
XLogP0.43
TPSA83.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine with MolForge

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Related Compounds

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
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-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-1,1-dioxo-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-benzothiazol-3-amine
CID 163345206
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
N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 155799636
N-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 154830290
N-methyl-1,1-dioxo-N-[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]-1,2-benzothiazol-3-amine
CID 126919633
N-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine
CID 63390410
2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride
CID 21209215
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 32917313

Frequently Asked Questions

What is the IUPAC name of N-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine?
The IUPAC name of N-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine (CID 154829031) is N-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine?
The canonical SMILES for N-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine is CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(CCn2nccn2)C1.
What is the InChIKey of N-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine?
The InChIKey is VCKRVFJLWXETOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S/c1-20(16-14-4-2-3-5-15(14)25(23,24)19-16)13-6-9-21(12-13)10-11-22-17-7-8-18-22/h2-5,7-8,13H,6,9-12H2,1H3.
What are the key properties of N-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine?
N-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine has a molecular weight of 360.44 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 154829031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).