N-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine

C15H18N2OS — CID 137460394

IUPACN-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
SMILESCNCC1OCCCc2c(-c3cncs3)cccc21
InChIInChI=1S/C15H18N2OS/c1-16-8-14-12-4-2-5-13(15-9-17-10-19-15)11(12)6-3-7-18-14/h2,4-5,9-10,14,16H,3,6-8H2,1H3
InChIKeyDWLDWOVJNRDJSB-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.03
Rot. Bonds3

About N-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine

N-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine (PubChem CID 137460394) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is N-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
PubChem CID137460394
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC NameN-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
SMILESCNCC1OCCCc2c(-c3cncs3)cccc21
InChIInChI=1S/C15H18N2OS/c1-16-8-14-12-4-2-5-13(15-9-17-10-19-15)11(12)6-3-7-18-14/h2,4-5,9-10,14,16H,3,6-8H2,1H3
InChIKeyDWLDWOVJNRDJSB-UHFFFAOYSA-N
XLogP3.03
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine?
The IUPAC name of N-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine (CID 137460394) is N-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine.
What is the SMILES notation for N-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine?
The canonical SMILES for N-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine is CNCC1OCCCc2c(-c3cncs3)cccc21.
What is the InChIKey of N-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine?
The InChIKey is DWLDWOVJNRDJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-16-8-14-12-4-2-5-13(15-9-17-10-19-15)11(12)6-3-7-18-14/h2,4-5,9-10,14,16H,3,6-8H2,1H3.
What are the key properties of N-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine?
N-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine has a molecular weight of 274.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine is sourced from PubChem (CID 137460394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).