3-(8-butyl-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 50743136

IUPAC3-(8-butyl-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
SMILESCCCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccncc3)nnc12
InChIInChI=1S/C20H22N6O2S/c1-2-3-11-25-19(28)18-15(8-12-29-18)26-16(23-24-20(25)26)4-5-17(27)22-13-14-6-9-21-10-7-14/h6-10,12H,2-5,11,13H2,1H3,(H,22,27)
InChIKeyUSQLBLZBKJRSHC-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.55
Rot. Bonds8

About 3-(8-butyl-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-butyl-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 50743136) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-(8-butyl-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-butyl-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 CID50743136
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name3-(8-butyl-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
SMILESCCCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccncc3)nnc12
InChIInChI=1S/C20H22N6O2S/c1-2-3-11-25-19(28)18-15(8-12-29-18)26-16(23-24-20(25)26)4-5-17(27)22-13-14-6-9-21-10-7-14/h6-10,12H,2-5,11,13H2,1H3,(H,22,27)
InChIKeyUSQLBLZBKJRSHC-UHFFFAOYSA-N
XLogP2.55
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(8-butyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(8-butyl-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-butyl-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 50743136) is 3-(8-butyl-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-butyl-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-butyl-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 CCCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccncc3)nnc12.
What is the InChIKey of 3-(8-butyl-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 USQLBLZBKJRSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-2-3-11-25-19(28)18-15(8-12-29-18)26-16(23-24-20(25)26)4-5-17(27)22-13-14-6-9-21-10-7-14/h6-10,12H,2-5,11,13H2,1H3,(H,22,27).
What are the key properties of 3-(8-butyl-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-butyl-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 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-butyl-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 50743136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).