3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide

C17H15N5OS — CID 20823952

IUPAC3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide
SMILESCNc1nc2cc(-c3cccc(C(N)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C17H15N5OS/c1-9-8-20-16-15(19-2)21-12-7-13(24-17(12)22(9)16)10-4-3-5-11(6-10)14(18)23/h3-8H,1-2H3,(H2,18,23)(H,19,21)
InChIKeyJKCYVGALCYGGMU-UHFFFAOYSA-N
MW337.41 g/mol
LogP3.06
Rot. Bonds3

About 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide

3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide (PubChem CID 20823952) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide.

Molecular Properties

Compound Name3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide
PubChem CID20823952
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide
SMILESCNc1nc2cc(-c3cccc(C(N)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C17H15N5OS/c1-9-8-20-16-15(19-2)21-12-7-13(24-17(12)22(9)16)10-4-3-5-11(6-10)14(18)23/h3-8H,1-2H3,(H2,18,23)(H,19,21)
InChIKeyJKCYVGALCYGGMU-UHFFFAOYSA-N
XLogP3.06
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide?
The IUPAC name of 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide (CID 20823952) is 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide.
What is the SMILES notation for 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide?
The canonical SMILES for 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide is CNc1nc2cc(-c3cccc(C(N)=O)c3)sc2n2c(C)cnc12.
What is the InChIKey of 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide?
The InChIKey is JKCYVGALCYGGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-9-8-20-16-15(19-2)21-12-7-13(24-17(12)22(9)16)10-4-3-5-11(6-10)14(18)23/h3-8H,1-2H3,(H2,18,23)(H,19,21).
What are the key properties of 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide?
3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide has a molecular weight of 337.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide is sourced from PubChem (CID 20823952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).