N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C27H26N4O3S — CID 60535056

About N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 60535056) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 60535056
• Molecular Formula: C27H26N4O3S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.17
• IUPAC Name: N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(NC(=O)c2ccccc2)cccc1NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
• InChI: InChI=1S/C27H26N4O3S/c1-16-19(28-24(32)18-10-5-3-6-11-18)12-9-13-20(16)29-25(33)23-17(2)22-26(35-23)30-21-14-7-4-8-15-31(21)27(22)34/h3,5-6,9-13H,4,7-8,14-15H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: MGJCLYUBFWMHBC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 60535056) is N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(NC(=O)c2ccccc2)cccc1NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3.

What is the InChIKey of N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is MGJCLYUBFWMHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-16-19(28-24(32)18-10-5-3-6-11-18)12-9-13-20(16)29-25(33)23-17(2)22-26(35-23)30-21-14-7-4-8-15-31(21)27(22)34/h3,5-6,9-13H,4,7-8,14-15H2,1-2H3,(H,28,32)(H,29,33).

What are the key properties of N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 486.60 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 60535056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).