1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine

C17H23N3S — CID 62763999

IUPAC1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1sc(N2CCCCCC2)nc1-c1ccccc1
InChIInChI=1S/C17H23N3S/c1-18-13-15-16(14-9-5-4-6-10-14)19-17(21-15)20-11-7-2-3-8-12-20/h4-6,9-10,18H,2-3,7-8,11-13H2,1H3
InChIKeyIGAFKZBGBYTQNW-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.91
Rot. Bonds4

About 1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine

1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine (PubChem CID 62763999) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine
PubChem CID62763999
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1sc(N2CCCCCC2)nc1-c1ccccc1
InChIInChI=1S/C17H23N3S/c1-18-13-15-16(14-9-5-4-6-10-14)19-17(21-15)20-11-7-2-3-8-12-20/h4-6,9-10,18H,2-3,7-8,11-13H2,1H3
InChIKeyIGAFKZBGBYTQNW-UHFFFAOYSA-N
XLogP3.91
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine (CID 62763999) is 1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine is CNCc1sc(N2CCCCCC2)nc1-c1ccccc1.
What is the InChIKey of 1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine?
The InChIKey is IGAFKZBGBYTQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-18-13-15-16(14-9-5-4-6-10-14)19-17(21-15)20-11-7-2-3-8-12-20/h4-6,9-10,18H,2-3,7-8,11-13H2,1H3.
What are the key properties of 1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine?
1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine has a molecular weight of 301.46 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 62763999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).