4-butyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexane-1-carboxamide

C22H28N4O2S — CID 108728852

About 4-butyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexane-1-carboxamide

4-butyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexane-1-carboxamide (PubChem CID 108728852) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-butyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-butyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 108728852
• Molecular Formula: C22H28N4O2S
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.19
• IUPAC Name: 4-butyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexane-1-carboxamide
• SMILES: CCCCC1CCC(C(=O)Nc2nc3scc(-c4cccc(OC)c4)n3n2)CC1
• InChI: InChI=1S/C22H28N4O2S/c1-3-4-6-15-9-11-16(12-10-15)20(27)23-21-24-22-26(25-21)19(14-29-22)17-7-5-8-18(13-17)28-2/h5,7-8,13-16H,3-4,6,9-12H2,1-2H3,(H,23,25,27)
• InChIKey: BHJRXUGRGFGIDS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-butyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexane-1-carboxamide (CID 108728852) is 4-butyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-butyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-butyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2nc3scc(-c4cccc(OC)c4)n3n2)CC1.

What is the InChIKey of 4-butyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexane-1-carboxamide?

The InChIKey is BHJRXUGRGFGIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-3-4-6-15-9-11-16(12-10-15)20(27)23-21-24-22-26(25-21)19(14-29-22)17-7-5-8-18(13-17)28-2/h5,7-8,13-16H,3-4,6,9-12H2,1-2H3,(H,23,25,27).

What are the key properties of 4-butyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexane-1-carboxamide?

4-butyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexane-1-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 108728852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).