12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C15H21N5O2S — CID 111332613

IUPAC12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCCN(Cc1nnc2n(C)c(=O)c3sccc3n12)CC(C)(C)O
InChIInChI=1S/C15H21N5O2S/c1-5-19(9-15(2,3)22)8-11-16-17-14-18(4)13(21)12-10(20(11)14)6-7-23-12/h6-7,22H,5,8-9H2,1-4H3
InChIKeyYZYQVIQWCGXJJW-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.24
Rot. Bonds5

About 12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 111332613) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID111332613
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCCN(Cc1nnc2n(C)c(=O)c3sccc3n12)CC(C)(C)O
InChIInChI=1S/C15H21N5O2S/c1-5-19(9-15(2,3)22)8-11-16-17-14-18(4)13(21)12-10(20(11)14)6-7-23-12/h6-7,22H,5,8-9H2,1-4H3
InChIKeyYZYQVIQWCGXJJW-UHFFFAOYSA-N
XLogP1.24
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 111332613) is 12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is CCN(Cc1nnc2n(C)c(=O)c3sccc3n12)CC(C)(C)O.
What is the InChIKey of 12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is YZYQVIQWCGXJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-5-19(9-15(2,3)22)8-11-16-17-14-18(4)13(21)12-10(20(11)14)6-7-23-12/h6-7,22H,5,8-9H2,1-4H3.
What are the key properties of 12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 335.43 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 111332613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).