methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

C32H38BrN3O6S — CID 68832805

About methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (PubChem CID 68832805) has the molecular formula C32H38BrN3O6S and a molecular weight of 672.64 g/mol. Its IUPAC name is methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
• PubChem CID: 68832805
• Molecular Formula: C32H38BrN3O6S
• Molecular Weight: 672.64 g/mol
• Exact Mass: 671.17
• IUPAC Name: methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(-c2cccc(NCC3CCN(C(=O)Nc4cccc(C)c4)CC3)c2)c(Br)c1OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H38BrN3O6S/c1-20-8-6-11-24(16-20)35-31(39)36-14-12-21(13-15-36)18-34-23-10-7-9-22(17-23)28-26(33)27(29(43-28)30(38)40-5)41-19-25(37)42-32(2,3)4/h6-11,16-17,21,34H,12-15,18-19H2,1-5H3,(H,35,39)
• InChIKey: XJJKXGDQBUQGSZ-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.64
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?

The IUPAC name of methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (CID 68832805) is methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.

What is the SMILES notation for methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?

The canonical SMILES for methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-c2cccc(NCC3CCN(C(=O)Nc4cccc(C)c4)CC3)c2)c(Br)c1OCC(=O)OC(C)(C)C.

What is the InChIKey of methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?

The InChIKey is XJJKXGDQBUQGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN3O6S/c1-20-8-6-11-24(16-20)35-31(39)36-14-12-21(13-15-36)18-34-23-10-7-9-22(17-23)28-26(33)27(29(43-28)30(38)40-5)41-19-25(37)42-32(2,3)4/h6-11,16-17,21,34H,12-15,18-19H2,1-5H3,(H,35,39).

What are the key properties of methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?

methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate has a molecular weight of 672.64 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 68832805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).