[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

C24H30BrN5O2S — CID 98590903

About [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 98590903) has the molecular formula C24H30BrN5O2S and a molecular weight of 532.51 g/mol. Its IUPAC name is [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
• PubChem CID: 98590903
• Molecular Formula: C24H30BrN5O2S
• Molecular Weight: 532.51 g/mol
• Exact Mass: 531.13
• IUPAC Name: [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
• SMILES: CC(C)(C)c1nc(CN2CCCN(C(=O)c3ccn(COc4ccc(Br)cc4)n3)CC2)cs1
• InChI: InChI=1S/C24H30BrN5O2S/c1-24(2,3)23-26-19(16-33-23)15-28-10-4-11-29(14-13-28)22(31)21-9-12-30(27-21)17-32-20-7-5-18(25)6-8-20/h5-9,12,16H,4,10-11,13-15,17H2,1-3H3
• InChIKey: QOOIPNGBMOXOCD-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?

The IUPAC name of [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 98590903) is [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?

The canonical SMILES for [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is CC(C)(C)c1nc(CN2CCCN(C(=O)c3ccn(COc4ccc(Br)cc4)n3)CC2)cs1.

What is the InChIKey of [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?

The InChIKey is QOOIPNGBMOXOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN5O2S/c1-24(2,3)23-26-19(16-33-23)15-28-10-4-11-29(14-13-28)22(31)21-9-12-30(27-21)17-32-20-7-5-18(25)6-8-20/h5-9,12,16H,4,10-11,13-15,17H2,1-3H3.

What are the key properties of [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?

[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 532.51 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 98590903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).