N-methyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C12H16N4S — CID 62078608

IUPACN-methyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(-c3cnn(C)c3)sc21
InChIInChI=1S/C12H16N4S/c1-13-9-4-3-5-10-11(9)17-12(15-10)8-6-14-16(2)7-8/h6-7,9,13H,3-5H2,1-2H3
InChIKeyLXJQVPUYMKIPNA-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.14
Rot. Bonds2

About N-methyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

N-methyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 62078608) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is N-methyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound NameN-methyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID62078608
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC NameN-methyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(-c3cnn(C)c3)sc21
InChIInChI=1S/C12H16N4S/c1-13-9-4-3-5-10-11(9)17-12(15-10)8-6-14-16(2)7-8/h6-7,9,13H,3-5H2,1-2H3
InChIKeyLXJQVPUYMKIPNA-UHFFFAOYSA-N
XLogP2.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of N-methyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 62078608) is N-methyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for N-methyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for N-methyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CNC1CCCc2nc(-c3cnn(C)c3)sc21.
What is the InChIKey of N-methyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is LXJQVPUYMKIPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-13-9-4-3-5-10-11(9)17-12(15-10)8-6-14-16(2)7-8/h6-7,9,13H,3-5H2,1-2H3.
What are the key properties of N-methyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
N-methyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 248.35 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62078608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).