3-amino-N-[3-(4-chlorophenyl)-1-[4-[cyclohexyl-(2-methylsulfanylhydrazinyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(2-methylphenyl)propanamide

C31H45ClN6O2S — CID 142156814

About 3-amino-N-[3-(4-chlorophenyl)-1-[4-[cyclohexyl-(2-methylsulfanylhydrazinyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(2-methylphenyl)propanamide

3-amino-N-[3-(4-chlorophenyl)-1-[4-[cyclohexyl-(2-methylsulfanylhydrazinyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(2-methylphenyl)propanamide (PubChem CID 142156814) has the molecular formula C31H45ClN6O2S and a molecular weight of 601.26 g/mol. Its IUPAC name is 3-amino-N-[3-(4-chlorophenyl)-1-[4-[cyclohexyl-(2-methylsulfanylhydrazinyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(2-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-amino-N-[3-(4-chlorophenyl)-1-[4-[cyclohexyl-(2-methylsulfanylhydrazinyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(2-methylphenyl)propanamide
• PubChem CID: 142156814
• Molecular Formula: C31H45ClN6O2S
• Molecular Weight: 601.26 g/mol
• Exact Mass: 600.30
• IUPAC Name: 3-amino-N-[3-(4-chlorophenyl)-1-[4-[cyclohexyl-(2-methylsulfanylhydrazinyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(2-methylphenyl)propanamide
• SMILES: CSNNC(C1CCCCC1)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CC(N)c2ccccc2C)CC1
• InChI: InChI=1S/C31H45ClN6O2S/c1-22-8-6-7-11-26(22)27(33)21-29(39)34-28(20-23-12-14-25(32)15-13-23)31(40)38-18-16-37(17-19-38)30(35-36-41-2)24-9-4-3-5-10-24/h6-8,11-15,24,27-28,30,35-36H,3-5,9-10,16-21,33H2,1-2H3,(H,34,39)
• InChIKey: LTYWZEHMBISQSI-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 102.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.26
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-chlorophenyl)-1-[4-[cyclohexyl-(2-methylsulfanylhydrazinyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(2-methylphenyl)propanamide?

The IUPAC name of 3-amino-N-[3-(4-chlorophenyl)-1-[4-[cyclohexyl-(2-methylsulfanylhydrazinyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(2-methylphenyl)propanamide (CID 142156814) is 3-amino-N-[3-(4-chlorophenyl)-1-[4-[cyclohexyl-(2-methylsulfanylhydrazinyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(2-methylphenyl)propanamide.

What is the SMILES notation for 3-amino-N-[3-(4-chlorophenyl)-1-[4-[cyclohexyl-(2-methylsulfanylhydrazinyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(2-methylphenyl)propanamide?

The canonical SMILES for 3-amino-N-[3-(4-chlorophenyl)-1-[4-[cyclohexyl-(2-methylsulfanylhydrazinyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(2-methylphenyl)propanamide is CSNNC(C1CCCCC1)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CC(N)c2ccccc2C)CC1.

What is the InChIKey of 3-amino-N-[3-(4-chlorophenyl)-1-[4-[cyclohexyl-(2-methylsulfanylhydrazinyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(2-methylphenyl)propanamide?

The InChIKey is LTYWZEHMBISQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45ClN6O2S/c1-22-8-6-7-11-26(22)27(33)21-29(39)34-28(20-23-12-14-25(32)15-13-23)31(40)38-18-16-37(17-19-38)30(35-36-41-2)24-9-4-3-5-10-24/h6-8,11-15,24,27-28,30,35-36H,3-5,9-10,16-21,33H2,1-2H3,(H,34,39).

What are the key properties of 3-amino-N-[3-(4-chlorophenyl)-1-[4-[cyclohexyl-(2-methylsulfanylhydrazinyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(2-methylphenyl)propanamide?

3-amino-N-[3-(4-chlorophenyl)-1-[4-[cyclohexyl-(2-methylsulfanylhydrazinyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(2-methylphenyl)propanamide has a molecular weight of 601.26 g/mol, XLogP of 4.19, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[3-(4-chlorophenyl)-1-[4-[cyclohexyl-(2-methylsulfanylhydrazinyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 142156814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).