4-methyl-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide

C19H19N3OS — CID 930945

IUPAC4-methyl-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ncnc3sc4c(c23)CCCCC4)cc1
InChIInChI=1S/C19H19N3OS/c1-12-7-9-13(10-8-12)18(23)22-17-16-14-5-3-2-4-6-15(14)24-19(16)21-11-20-17/h7-11H,2-6H2,1H3,(H,20,21,22,23)
InChIKeyHFYCAENNEUKTHZ-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.52
Rot. Bonds2

About 4-methyl-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide

4-methyl-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide (PubChem CID 930945) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 4-methyl-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide.

Molecular Properties

Compound Name4-methyl-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide
PubChem CID930945
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name4-methyl-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ncnc3sc4c(c23)CCCCC4)cc1
InChIInChI=1S/C19H19N3OS/c1-12-7-9-13(10-8-12)18(23)22-17-16-14-5-3-2-4-6-15(14)24-19(16)21-11-20-17/h7-11H,2-6H2,1H3,(H,20,21,22,23)
InChIKeyHFYCAENNEUKTHZ-UHFFFAOYSA-N
XLogP4.52
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide?
The IUPAC name of 4-methyl-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide (CID 930945) is 4-methyl-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide.
What is the SMILES notation for 4-methyl-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide?
The canonical SMILES for 4-methyl-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide is Cc1ccc(C(=O)Nc2ncnc3sc4c(c23)CCCCC4)cc1.
What is the InChIKey of 4-methyl-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide?
The InChIKey is HFYCAENNEUKTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-12-7-9-13(10-8-12)18(23)22-17-16-14-5-3-2-4-6-15(14)24-19(16)21-11-20-17/h7-11H,2-6H2,1H3,(H,20,21,22,23).
What are the key properties of 4-methyl-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide?
4-methyl-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide has a molecular weight of 337.45 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide is sourced from PubChem (CID 930945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).