3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(pyridin-4-ylmethyl)propanamide

C20H22N6O2S — CID 50743164

IUPAC3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(pyridin-4-ylmethyl)propanamide
SMILESCC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccncc3)nnc12
InChIInChI=1S/C20H22N6O2S/c1-13(2)12-25-19(28)18-15(7-10-29-18)26-16(23-24-20(25)26)3-4-17(27)22-11-14-5-8-21-9-6-14/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,27)
InChIKeyXCSOARLTSQFHOO-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.41
Rot. Bonds7

About 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(pyridin-4-ylmethyl)propanamide

3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 50743164) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(pyridin-4-ylmethyl)propanamide
PubChem CID50743164
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(pyridin-4-ylmethyl)propanamide
SMILESCC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccncc3)nnc12
InChIInChI=1S/C20H22N6O2S/c1-13(2)12-25-19(28)18-15(7-10-29-18)26-16(23-24-20(25)26)3-4-17(27)22-11-14-5-8-21-9-6-14/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,27)
InChIKeyXCSOARLTSQFHOO-UHFFFAOYSA-N
XLogP2.41
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(pyridin-4-ylmethyl)propanamide (CID 50743164) is 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(pyridin-4-ylmethyl)propanamide is CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccncc3)nnc12.
What is the InChIKey of 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is XCSOARLTSQFHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-13(2)12-25-19(28)18-15(7-10-29-18)26-16(23-24-20(25)26)3-4-17(27)22-11-14-5-8-21-9-6-14/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,27).
What are the key properties of 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(pyridin-4-ylmethyl)propanamide?
3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 410.50 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 50743164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).