3-(7-oxo-8-propyl-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

C19H20N6O2S — CID 50743154

IUPAC3-(7-oxo-8-propyl-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
SMILESCCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccncc3)nnc12
InChIInChI=1S/C19H20N6O2S/c1-2-10-24-18(27)17-14(7-11-28-17)25-15(22-23-19(24)25)3-4-16(26)21-12-13-5-8-20-9-6-13/h5-9,11H,2-4,10,12H2,1H3,(H,21,26)
InChIKeyKIJFBARSWMBHOP-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.16
Rot. Bonds7

About 3-(7-oxo-8-propyl-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-(7-oxo-8-propyl-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 50743154) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-(7-oxo-8-propyl-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-(7-oxo-8-propyl-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 CID50743154
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name3-(7-oxo-8-propyl-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
SMILESCCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccncc3)nnc12
InChIInChI=1S/C19H20N6O2S/c1-2-10-24-18(27)17-14(7-11-28-17)25-15(22-23-19(24)25)3-4-16(26)21-12-13-5-8-20-9-6-13/h5-9,11H,2-4,10,12H2,1H3,(H,21,26)
InChIKeyKIJFBARSWMBHOP-UHFFFAOYSA-N
XLogP2.16
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(7-oxo-8-propyl-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-(7-oxo-8-propyl-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-(7-oxo-8-propyl-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 50743154) is 3-(7-oxo-8-propyl-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-(7-oxo-8-propyl-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-(7-oxo-8-propyl-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 CCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccncc3)nnc12.
What is the InChIKey of 3-(7-oxo-8-propyl-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 KIJFBARSWMBHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-2-10-24-18(27)17-14(7-11-28-17)25-15(22-23-19(24)25)3-4-16(26)21-12-13-5-8-20-9-6-13/h5-9,11H,2-4,10,12H2,1H3,(H,21,26).
What are the key properties of 3-(7-oxo-8-propyl-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-(7-oxo-8-propyl-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 396.48 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxo-8-propyl-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 50743154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).