3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide

C37H49N9O4S — CID 71022764

About 3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide

3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide (PubChem CID 71022764) has the molecular formula C37H49N9O4S and a molecular weight of 715.93 g/mol. Its IUPAC name is 3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
• PubChem CID: 71022764
• Molecular Formula: C37H49N9O4S
• Molecular Weight: 715.93 g/mol
• Exact Mass: 715.36
• IUPAC Name: 3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(N3C=C(C4CN(C)C(N5CCN(Cc6ccccc6)CC5)=N4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C37H49N9O4S/c1-25-13-14-27(35(47)38-29-20-28(37(2,3)4)21-30(34(29)50-6)41-51(7,48)49)19-33(25)46-24-32(40-42-46)31-23-43(5)36(39-31)45-17-15-44(16-18-45)22-26-11-9-8-10-12-26/h8-14,19-21,24,31,40-42H,15-18,22-23H2,1-7H3,(H,38,47)
• InChIKey: ANARYARPCFQENC-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 133.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.93
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

The IUPAC name of 3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide (CID 71022764) is 3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

The canonical SMILES for 3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(N3C=C(C4CN(C)C(N5CCN(Cc6ccccc6)CC5)=N4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of 3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

The InChIKey is ANARYARPCFQENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N9O4S/c1-25-13-14-27(35(47)38-29-20-28(37(2,3)4)21-30(34(29)50-6)41-51(7,48)49)19-33(25)46-24-32(40-42-46)31-23-43(5)36(39-31)45-17-15-44(16-18-45)22-26-11-9-8-10-12-26/h8-14,19-21,24,31,40-42H,15-18,22-23H2,1-7H3,(H,38,47).

What are the key properties of 3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide has a molecular weight of 715.93 g/mol, XLogP of 4.08, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide is sourced from PubChem (CID 71022764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).