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

C27H24N4O3S — CID 39001032

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

N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 39001032) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[3-[(3-cyanophenyl)methoxy]phenyl]-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-[(3-cyanophenyl)methoxy]phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 39001032
• Molecular Formula: C27H24N4O3S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.16
• IUPAC Name: N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C27H24N4O3S/c1-17-23-26(30-22-11-3-2-4-12-31(22)27(23)33)35-24(17)25(32)29-20-9-6-10-21(14-20)34-16-19-8-5-7-18(13-19)15-28/h5-10,13-14H,2-4,11-12,16H2,1H3,(H,29,32)
• InChIKey: BAWXXJXCQYMZJW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 97.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-cyanophenyl)methoxy]phenyl]-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-[(3-cyanophenyl)methoxy]phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 39001032) is N-[3-[(3-cyanophenyl)methoxy]phenyl]-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-[(3-cyanophenyl)methoxy]phenyl]-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-[(3-cyanophenyl)methoxy]phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of N-[3-[(3-cyanophenyl)methoxy]phenyl]-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 BAWXXJXCQYMZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-17-23-26(30-22-11-3-2-4-12-31(22)27(23)33)35-24(17)25(32)29-20-9-6-10-21(14-20)34-16-19-8-5-7-18(13-19)15-28/h5-10,13-14H,2-4,11-12,16H2,1H3,(H,29,32).

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

N-[3-[(3-cyanophenyl)methoxy]phenyl]-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 484.58 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3-cyanophenyl)methoxy]phenyl]-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 39001032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).