N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide

C37H51ClN4O4S — CID 22949141

About N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide

N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide (PubChem CID 22949141) has the molecular formula C37H51ClN4O4S and a molecular weight of 683.36 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
• PubChem CID: 22949141
• Molecular Formula: C37H51ClN4O4S
• Molecular Weight: 683.36 g/mol
• Exact Mass: 682.33
• IUPAC Name: N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
• SMILES: CC1(C)CCN(CC2(C3CCCCC3)CCN(C(=O)C(Cc3ccc(Cl)cc3)NC(=O)CC3NCCc4ccccc43)CC2)S1(=O)=O
• InChI: InChI=1S/C37H51ClN4O4S/c1-36(2)17-23-42(47(36,45)46)26-37(29-9-4-3-5-10-29)18-21-41(22-19-37)35(44)33(24-27-12-14-30(38)15-13-27)40-34(43)25-32-31-11-7-6-8-28(31)16-20-39-32/h6-8,11-15,29,32-33,39H,3-5,9-10,16-26H2,1-2H3,(H,40,43)
• InChIKey: CKPUQCXNFUPJSY-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.36
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide?

The IUPAC name of N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide (CID 22949141) is N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide.

What is the SMILES notation for N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide?

The canonical SMILES for N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide is CC1(C)CCN(CC2(C3CCCCC3)CCN(C(=O)C(Cc3ccc(Cl)cc3)NC(=O)CC3NCCc4ccccc43)CC2)S1(=O)=O.

What is the InChIKey of N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide?

The InChIKey is CKPUQCXNFUPJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51ClN4O4S/c1-36(2)17-23-42(47(36,45)46)26-37(29-9-4-3-5-10-29)18-21-41(22-19-37)35(44)33(24-27-12-14-30(38)15-13-27)40-34(43)25-32-31-11-7-6-8-28(31)16-20-39-32/h6-8,11-15,29,32-33,39H,3-5,9-10,16-26H2,1-2H3,(H,40,43).

What are the key properties of N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide?

N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide has a molecular weight of 683.36 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide is sourced from PubChem (CID 22949141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).