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

C15H18N2OS — CID 62717405

IUPACN-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(COc3ccccc3)sc21
InChIInChI=1S/C15H18N2OS/c1-16-12-8-5-9-13-15(12)19-14(17-13)10-18-11-6-3-2-4-7-11/h2-4,6-7,12,16H,5,8-10H2,1H3
InChIKeyAIJYYWSJKOKERB-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.32
Rot. Bonds4

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

N-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 62717405) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is N-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound NameN-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID62717405
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC NameN-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(COc3ccccc3)sc21
InChIInChI=1S/C15H18N2OS/c1-16-12-8-5-9-13-15(12)19-14(17-13)10-18-11-6-3-2-4-7-11/h2-4,6-7,12,16H,5,8-10H2,1H3
InChIKeyAIJYYWSJKOKERB-UHFFFAOYSA-N
XLogP3.32
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of N-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 62717405) is N-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for N-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for N-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CNC1CCCc2nc(COc3ccccc3)sc21.
What is the InChIKey of N-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is AIJYYWSJKOKERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-16-12-8-5-9-13-15(12)19-14(17-13)10-18-11-6-3-2-4-7-11/h2-4,6-7,12,16H,5,8-10H2,1H3.
What are the key properties of N-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
N-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 274.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62717405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).