4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide

C23H18BrN5O2S — CID 17117779

About 4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide

4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide (PubChem CID 17117779) has the molecular formula C23H18BrN5O2S and a molecular weight of 508.40 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide
• PubChem CID: 17117779
• Molecular Formula: C23H18BrN5O2S
• Molecular Weight: 508.40 g/mol
• Exact Mass: 507.04
• IUPAC Name: 4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide
• SMILES: COc1c(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc2ccccc2c1Br
• InChI: InChI=1S/C23H18BrN5O2S/c1-12-10-15(22-28-29-13(2)26-27-23(29)32-22)8-9-18(12)25-21(30)17-11-14-6-4-5-7-16(14)19(24)20(17)31-3/h4-11H,1-3H3,(H,25,30)
• InChIKey: FHJIZEFYAGQDPB-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide?

The IUPAC name of 4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide (CID 17117779) is 4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide.

What is the SMILES notation for 4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide?

The canonical SMILES for 4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide is COc1c(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc2ccccc2c1Br.

What is the InChIKey of 4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide?

The InChIKey is FHJIZEFYAGQDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O2S/c1-12-10-15(22-28-29-13(2)26-27-23(29)32-22)8-9-18(12)25-21(30)17-11-14-6-4-5-7-16(14)19(24)20(17)31-3/h4-11H,1-3H3,(H,25,30).

What are the key properties of 4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide?

4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide has a molecular weight of 508.40 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 17117779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).