N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide

C26H33ClN4O3S — CID 17317531

About N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide

N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide (PubChem CID 17317531) has the molecular formula C26H33ClN4O3S and a molecular weight of 517.10 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
• PubChem CID: 17317531
• Molecular Formula: C26H33ClN4O3S
• Molecular Weight: 517.10 g/mol
• Exact Mass: 516.20
• IUPAC Name: N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
• SMILES: CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)c1
• InChI: InChI=1S/C26H33ClN4O3S/c1-17(2)16-34-21-7-5-6-19(14-21)24(32)29-26(35)28-20-8-9-23(22(27)15-20)30-10-12-31(13-11-30)25(33)18(3)4/h5-9,14-15,17-18H,10-13,16H2,1-4H3,(H2,28,29,32,35)
• InChIKey: BEADKSJOWSTDRA-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.10
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?

The IUPAC name of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide (CID 17317531) is N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide.

What is the SMILES notation for N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?

The canonical SMILES for N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide is CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)c1.

What is the InChIKey of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?

The InChIKey is BEADKSJOWSTDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3S/c1-17(2)16-34-21-7-5-6-19(14-21)24(32)29-26(35)28-20-8-9-23(22(27)15-20)30-10-12-31(13-11-30)25(33)18(3)4/h5-9,14-15,17-18H,10-13,16H2,1-4H3,(H2,28,29,32,35).

What are the key properties of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?

N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide has a molecular weight of 517.10 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17317531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).