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

C16H20N2OS — CID 62079690

IUPAC2-[(3-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(Cc3cccc(OC)c3)sc21
InChIInChI=1S/C16H20N2OS/c1-17-13-7-4-8-14-16(13)20-15(18-14)10-11-5-3-6-12(9-11)19-2/h3,5-6,9,13,17H,4,7-8,10H2,1-2H3
InChIKeyKOUNKYGVDZCXQI-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.34
Rot. Bonds4

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

2-[(3-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 62079690) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID62079690
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name2-[(3-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(Cc3cccc(OC)c3)sc21
InChIInChI=1S/C16H20N2OS/c1-17-13-7-4-8-14-16(13)20-15(18-14)10-11-5-3-6-12(9-11)19-2/h3,5-6,9,13,17H,4,7-8,10H2,1-2H3
InChIKeyKOUNKYGVDZCXQI-UHFFFAOYSA-N
XLogP3.34
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 62079690) is 2-[(3-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CNC1CCCc2nc(Cc3cccc(OC)c3)sc21.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is KOUNKYGVDZCXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-17-13-7-4-8-14-16(13)20-15(18-14)10-11-5-3-6-12(9-11)19-2/h3,5-6,9,13,17H,4,7-8,10H2,1-2H3.
What are the key properties of 2-[(3-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-[(3-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 288.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62079690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).