N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C18H16BrN3O2S — CID 55595516

About N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 55595516) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 55595516
• Molecular Formula: C18H16BrN3O2S
• Molecular Weight: 418.32 g/mol
• Exact Mass: 417.01
• IUPAC Name: N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)NCc2cccc(Br)c2)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C18H16BrN3O2S/c1-10-14-17(21-13-6-3-7-22(13)18(14)24)25-15(10)16(23)20-9-11-4-2-5-12(19)8-11/h2,4-5,8H,3,6-7,9H2,1H3,(H,20,23)
• InChIKey: OLGAZIKNEMBAQE-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.32
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 55595516) is N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)NCc2cccc(Br)c2)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is OLGAZIKNEMBAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-10-14-17(21-13-6-3-7-22(13)18(14)24)25-15(10)16(23)20-9-11-4-2-5-12(19)8-11/h2,4-5,8H,3,6-7,9H2,1H3,(H,20,23).

What are the key properties of N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 418.32 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 55595516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).