tert-butyl 4-[(3-bromo-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidine-1-carboxylate

C32H38BrN5O3 — CID 155675647

About tert-butyl 4-[(3-bromo-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(3-bromo-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidine-1-carboxylate (PubChem CID 155675647) has the molecular formula C32H38BrN5O3 and a molecular weight of 620.59 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromo-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3-bromo-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidine-1-carboxylate
• PubChem CID: 155675647
• Molecular Formula: C32H38BrN5O3
• Molecular Weight: 620.59 g/mol
• Exact Mass: 619.22
• IUPAC Name: tert-butyl 4-[(3-bromo-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidine-1-carboxylate
• SMILES: Cc1cc(-c2c(C)noc2C)ccc1N(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(-n2ccnc2)c(Br)c1
• InChI: InChI=1S/C32H38BrN5O3/c1-21-17-25(30-22(2)35-41-23(30)3)7-9-28(21)38(26-8-10-29(27(33)18-26)37-16-13-34-20-37)19-24-11-14-36(15-12-24)31(39)40-32(4,5)6/h7-10,13,16-18,20,24H,11-12,14-15,19H2,1-6H3
• InChIKey: XBOJUTYDGOZMOD-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 76.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.59
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromo-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(3-bromo-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidine-1-carboxylate (CID 155675647) is tert-butyl 4-[(3-bromo-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3-bromo-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(3-bromo-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidine-1-carboxylate is Cc1cc(-c2c(C)noc2C)ccc1N(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(-n2ccnc2)c(Br)c1.

What is the InChIKey of tert-butyl 4-[(3-bromo-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidine-1-carboxylate?

The InChIKey is XBOJUTYDGOZMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN5O3/c1-21-17-25(30-22(2)35-41-23(30)3)7-9-28(21)38(26-8-10-29(27(33)18-26)37-16-13-34-20-37)19-24-11-14-36(15-12-24)31(39)40-32(4,5)6/h7-10,13,16-18,20,24H,11-12,14-15,19H2,1-6H3.

What are the key properties of tert-butyl 4-[(3-bromo-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidine-1-carboxylate?

tert-butyl 4-[(3-bromo-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidine-1-carboxylate has a molecular weight of 620.59 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3-bromo-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155675647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).