4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline

C19H24N6OS — CID 67022040

IUPAC4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline
SMILESNc1ccc(-c2nc(N3CCSCC3)nc(N3C4CCC3COC4)n2)cc1
InChIInChI=1S/C19H24N6OS/c20-14-3-1-13(2-4-14)17-21-18(24-7-9-27-10-8-24)23-19(22-17)25-15-5-6-16(25)12-26-11-15/h1-4,15-16H,5-12,20H2
InChIKeyUFABMTLNDXCMAH-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.04
Rot. Bonds3

About 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline

4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline (PubChem CID 67022040) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline
PubChem CID67022040
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline
SMILESNc1ccc(-c2nc(N3CCSCC3)nc(N3C4CCC3COC4)n2)cc1
InChIInChI=1S/C19H24N6OS/c20-14-3-1-13(2-4-14)17-21-18(24-7-9-27-10-8-24)23-19(22-17)25-15-5-6-16(25)12-26-11-15/h1-4,15-16H,5-12,20H2
InChIKeyUFABMTLNDXCMAH-UHFFFAOYSA-N
XLogP2.04
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline?
The IUPAC name of 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline (CID 67022040) is 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline.
What is the SMILES notation for 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline?
The canonical SMILES for 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline is Nc1ccc(-c2nc(N3CCSCC3)nc(N3C4CCC3COC4)n2)cc1.
What is the InChIKey of 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline?
The InChIKey is UFABMTLNDXCMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c20-14-3-1-13(2-4-14)17-21-18(24-7-9-27-10-8-24)23-19(22-17)25-15-5-6-16(25)12-26-11-15/h1-4,15-16H,5-12,20H2.
What are the key properties of 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline?
4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline has a molecular weight of 384.51 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline is sourced from PubChem (CID 67022040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).