4-(8-ethyl-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-3-ylmethyl)butanamide

C19H20N6O2S — CID 6626039

IUPAC4-(8-ethyl-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-3-ylmethyl)butanamide
SMILESCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccnc3)nnc12
InChIInChI=1S/C19H20N6O2S/c1-2-24-18(27)17-14(8-10-28-17)25-15(22-23-19(24)25)6-3-7-16(26)21-12-13-5-4-9-20-11-13/h4-5,8-11H,2-3,6-7,12H2,1H3,(H,21,26)
InChIKeyYIVPEMWJSKLTNY-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.16
Rot. Bonds7

About 4-(8-ethyl-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-3-ylmethyl)butanamide

4-(8-ethyl-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-3-ylmethyl)butanamide (PubChem CID 6626039) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 4-(8-ethyl-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-3-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(8-ethyl-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-3-ylmethyl)butanamide
PubChem CID6626039
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name4-(8-ethyl-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-3-ylmethyl)butanamide
SMILESCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccnc3)nnc12
InChIInChI=1S/C19H20N6O2S/c1-2-24-18(27)17-14(8-10-28-17)25-15(22-23-19(24)25)6-3-7-16(26)21-12-13-5-4-9-20-11-13/h4-5,8-11H,2-3,6-7,12H2,1H3,(H,21,26)
InChIKeyYIVPEMWJSKLTNY-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 4-(8-ethyl-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-3-ylmethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(8-ethyl-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-3-ylmethyl)butanamide?
The IUPAC name of 4-(8-ethyl-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-3-ylmethyl)butanamide (CID 6626039) is 4-(8-ethyl-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-3-ylmethyl)butanamide.
What is the SMILES notation for 4-(8-ethyl-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-3-ylmethyl)butanamide?
The canonical SMILES for 4-(8-ethyl-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-3-ylmethyl)butanamide is CCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccnc3)nnc12.
What is the InChIKey of 4-(8-ethyl-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-3-ylmethyl)butanamide?
The InChIKey is YIVPEMWJSKLTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-2-24-18(27)17-14(8-10-28-17)25-15(22-23-19(24)25)6-3-7-16(26)21-12-13-5-4-9-20-11-13/h4-5,8-11H,2-3,6-7,12H2,1H3,(H,21,26).
What are the key properties of 4-(8-ethyl-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-3-ylmethyl)butanamide?
4-(8-ethyl-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-3-ylmethyl)butanamide 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 4-(8-ethyl-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-3-ylmethyl)butanamide is sourced from PubChem (CID 6626039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).