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

C15H17FN2OS — CID 65096111

IUPAC2-(3-fluoro-4-methoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(-c3ccc(OC)c(F)c3)sc21
InChIInChI=1S/C15H17FN2OS/c1-17-11-4-3-5-12-14(11)20-15(18-12)9-6-7-13(19-2)10(16)8-9/h6-8,11,17H,3-5H2,1-2H3
InChIKeyNKXQKOONKPUMKS-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.55
Rot. Bonds3

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

2-(3-fluoro-4-methoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 65096111) has the molecular formula C15H17FN2OS and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID65096111
Molecular FormulaC15H17FN2OS
Molecular Weight292.38 g/mol
Exact Mass292.10
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(-c3ccc(OC)c(F)c3)sc21
InChIInChI=1S/C15H17FN2OS/c1-17-11-4-3-5-12-14(11)20-15(18-12)9-6-7-13(19-2)10(16)8-9/h6-8,11,17H,3-5H2,1-2H3
InChIKeyNKXQKOONKPUMKS-UHFFFAOYSA-N
XLogP3.55
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 65096111) is 2-(3-fluoro-4-methoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CNC1CCCc2nc(-c3ccc(OC)c(F)c3)sc21.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is NKXQKOONKPUMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2OS/c1-17-11-4-3-5-12-14(11)20-15(18-12)9-6-7-13(19-2)10(16)8-9/h6-8,11,17H,3-5H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-(3-fluoro-4-methoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 292.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 65096111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).