2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine

C22H28N4OS — CID 131927183

IUPAC2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine
SMILESCc1c(CCNCc2cnc(N3CCOCC3)s2)c2cccc3c2n1CCC3
InChIInChI=1S/C22H28N4OS/c1-16-19(20-6-2-4-17-5-3-9-26(16)21(17)20)7-8-23-14-18-15-24-22(28-18)25-10-12-27-13-11-25/h2,4,6,15,23H,3,5,7-14H2,1H3
InChIKeyXFWACBVLFLMNCK-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.52
Rot. Bonds6

About 2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine

2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine (PubChem CID 131927183) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine
PubChem CID131927183
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine
SMILESCc1c(CCNCc2cnc(N3CCOCC3)s2)c2cccc3c2n1CCC3
InChIInChI=1S/C22H28N4OS/c1-16-19(20-6-2-4-17-5-3-9-26(16)21(17)20)7-8-23-14-18-15-24-22(28-18)25-10-12-27-13-11-25/h2,4,6,15,23H,3,5,7-14H2,1H3
InChIKeyXFWACBVLFLMNCK-UHFFFAOYSA-N
XLogP3.52
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine?
The IUPAC name of 2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine (CID 131927183) is 2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine?
The canonical SMILES for 2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine is Cc1c(CCNCc2cnc(N3CCOCC3)s2)c2cccc3c2n1CCC3.
What is the InChIKey of 2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine?
The InChIKey is XFWACBVLFLMNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-16-19(20-6-2-4-17-5-3-9-26(16)21(17)20)7-8-23-14-18-15-24-22(28-18)25-10-12-27-13-11-25/h2,4,6,15,23H,3,5,7-14H2,1H3.
What are the key properties of 2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine?
2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine has a molecular weight of 396.56 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 131927183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).