4-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C20H23N3OS — CID 56708371

IUPAC4-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCc1ncsc1CCN(C)Cc1cc(=O)n2c3c(cccc13)CCC2
InChIInChI=1S/C20H23N3OS/c1-14-18(25-13-21-14)8-10-22(2)12-16-11-19(24)23-9-4-6-15-5-3-7-17(16)20(15)23/h3,5,7,11,13H,4,6,8-10,12H2,1-2H3
InChIKeyOPQRONYRYGVDQB-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.39
Rot. Bonds5

About 4-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

4-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 56708371) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name4-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID56708371
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name4-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCc1ncsc1CCN(C)Cc1cc(=O)n2c3c(cccc13)CCC2
InChIInChI=1S/C20H23N3OS/c1-14-18(25-13-21-14)8-10-22(2)12-16-11-19(24)23-9-4-6-15-5-3-7-17(16)20(15)23/h3,5,7,11,13H,4,6,8-10,12H2,1-2H3
InChIKeyOPQRONYRYGVDQB-UHFFFAOYSA-N
XLogP3.39
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 4-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 56708371) is 4-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 4-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 4-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is Cc1ncsc1CCN(C)Cc1cc(=O)n2c3c(cccc13)CCC2.
What is the InChIKey of 4-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is OPQRONYRYGVDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-14-18(25-13-21-14)8-10-22(2)12-16-11-19(24)23-9-4-6-15-5-3-7-17(16)20(15)23/h3,5,7,11,13H,4,6,8-10,12H2,1-2H3.
What are the key properties of 4-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
4-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 353.49 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 56708371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).