4-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-2-thiophen-2-ylmorpholine

C18H25N5O2S — CID 133363651

IUPAC4-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-2-thiophen-2-ylmorpholine
SMILESCOc1nc(N2CCCCCC2)nc(N2CCOC(c3cccs3)C2)n1
InChIInChI=1S/C18H25N5O2S/c1-24-18-20-16(22-8-4-2-3-5-9-22)19-17(21-18)23-10-11-25-14(13-23)15-7-6-12-26-15/h6-7,12,14H,2-5,8-11,13H2,1H3
InChIKeyXKAPVSPMXLLXRG-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.90
Rot. Bonds4

About 4-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-2-thiophen-2-ylmorpholine

4-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-2-thiophen-2-ylmorpholine (PubChem CID 133363651) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-2-thiophen-2-ylmorpholine.

Molecular Properties

Compound Name4-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-2-thiophen-2-ylmorpholine
PubChem CID133363651
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name4-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-2-thiophen-2-ylmorpholine
SMILESCOc1nc(N2CCCCCC2)nc(N2CCOC(c3cccs3)C2)n1
InChIInChI=1S/C18H25N5O2S/c1-24-18-20-16(22-8-4-2-3-5-9-22)19-17(21-18)23-10-11-25-14(13-23)15-7-6-12-26-15/h6-7,12,14H,2-5,8-11,13H2,1H3
InChIKeyXKAPVSPMXLLXRG-UHFFFAOYSA-N
XLogP2.90
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-2-thiophen-2-ylmorpholine?
The IUPAC name of 4-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-2-thiophen-2-ylmorpholine (CID 133363651) is 4-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-2-thiophen-2-ylmorpholine.
What is the SMILES notation for 4-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-2-thiophen-2-ylmorpholine?
The canonical SMILES for 4-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-2-thiophen-2-ylmorpholine is COc1nc(N2CCCCCC2)nc(N2CCOC(c3cccs3)C2)n1.
What is the InChIKey of 4-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-2-thiophen-2-ylmorpholine?
The InChIKey is XKAPVSPMXLLXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-24-18-20-16(22-8-4-2-3-5-9-22)19-17(21-18)23-10-11-25-14(13-23)15-7-6-12-26-15/h6-7,12,14H,2-5,8-11,13H2,1H3.
What are the key properties of 4-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-2-thiophen-2-ylmorpholine?
4-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-2-thiophen-2-ylmorpholine has a molecular weight of 375.50 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-2-thiophen-2-ylmorpholine is sourced from PubChem (CID 133363651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).