N-[(3,5-dimethoxyphenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide

C25H24N6O3S — CID 58801332

About N-[(3,5-dimethoxyphenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide

N-[(3,5-dimethoxyphenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide (PubChem CID 58801332) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3,5-dimethoxyphenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide
• PubChem CID: 58801332
• Molecular Formula: C25H24N6O3S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.16
• IUPAC Name: N-[(3,5-dimethoxyphenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide
• SMILES: CNc1nc2sc(-c3cccc(C(=O)NCc4cc(OC)cc(OC)c4)c3)nc2c2c1ncn2C
• InChI: InChI=1S/C25H24N6O3S/c1-26-22-19-21(31(2)13-28-19)20-25(30-22)35-24(29-20)16-7-5-6-15(10-16)23(32)27-12-14-8-17(33-3)11-18(9-14)34-4/h5-11,13H,12H2,1-4H3,(H,26,30)(H,27,32)
• InChIKey: SOTWOMSGNHYWAE-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide?

The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide (CID 58801332) is N-[(3,5-dimethoxyphenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide.

What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide?

The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide is CNc1nc2sc(-c3cccc(C(=O)NCc4cc(OC)cc(OC)c4)c3)nc2c2c1ncn2C.

What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide?

The InChIKey is SOTWOMSGNHYWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-26-22-19-21(31(2)13-28-19)20-25(30-22)35-24(29-20)16-7-5-6-15(10-16)23(32)27-12-14-8-17(33-3)11-18(9-14)34-4/h5-11,13H,12H2,1-4H3,(H,26,30)(H,27,32).

What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide?

N-[(3,5-dimethoxyphenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide has a molecular weight of 488.57 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dimethoxyphenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide is sourced from PubChem (CID 58801332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).