2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide

C19H19N5O2S — CID 5308163

IUPAC2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide
SMILESCCC(C(=O)NCc1cccnc1)n1nc(C)n2c(cc3sccc32)c1=O
InChIInChI=1S/C19H19N5O2S/c1-3-14(18(25)21-11-13-5-4-7-20-10-13)24-19(26)16-9-17-15(6-8-27-17)23(16)12(2)22-24/h4-10,14H,3,11H2,1-2H3,(H,21,25)
InChIKeyXOVPNCWVQIPPDQ-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.68
Rot. Bonds5

About 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide

2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 5308163) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide
PubChem CID5308163
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide
SMILESCCC(C(=O)NCc1cccnc1)n1nc(C)n2c(cc3sccc32)c1=O
InChIInChI=1S/C19H19N5O2S/c1-3-14(18(25)21-11-13-5-4-7-20-10-13)24-19(26)16-9-17-15(6-8-27-17)23(16)12(2)22-24/h4-10,14H,3,11H2,1-2H3,(H,21,25)
InChIKeyXOVPNCWVQIPPDQ-UHFFFAOYSA-N
XLogP2.68
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide (CID 5308163) is 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide is CCC(C(=O)NCc1cccnc1)n1nc(C)n2c(cc3sccc32)c1=O.
What is the InChIKey of 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is XOVPNCWVQIPPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-3-14(18(25)21-11-13-5-4-7-20-10-13)24-19(26)16-9-17-15(6-8-27-17)23(16)12(2)22-24/h4-10,14H,3,11H2,1-2H3,(H,21,25).
What are the key properties of 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide?
2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 381.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 5308163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).