2-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C13H18N4S — CID 55032898

IUPAC2-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCc1nn(C)c(C)c1-c1nc2c(s1)C(N)CCC2
InChIInChI=1S/C13H18N4S/c1-7-11(8(2)17(3)16-7)13-15-10-6-4-5-9(14)12(10)18-13/h9H,4-6,14H2,1-3H3
InChIKeyQYJALBSOMWQRBZ-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.50
Rot. Bonds1

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

2-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 55032898) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID55032898
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name2-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCc1nn(C)c(C)c1-c1nc2c(s1)C(N)CCC2
InChIInChI=1S/C13H18N4S/c1-7-11(8(2)17(3)16-7)13-15-10-6-4-5-9(14)12(10)18-13/h9H,4-6,14H2,1-3H3
InChIKeyQYJALBSOMWQRBZ-UHFFFAOYSA-N
XLogP2.50
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 55032898) is 2-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is Cc1nn(C)c(C)c1-c1nc2c(s1)C(N)CCC2.
What is the InChIKey of 2-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is QYJALBSOMWQRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-7-11(8(2)17(3)16-7)13-15-10-6-4-5-9(14)12(10)18-13/h9H,4-6,14H2,1-3H3.
What are the key properties of 2-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 262.38 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 55032898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).