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

C23H27ClN4O3S — CID 17129140

IUPACN-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C23H27ClN4O3S/c1-15(2)22(30)28-13-11-27(12-14-28)20-17(24)8-6-9-18(20)25-23(32)26-21(29)16-7-4-5-10-19(16)31-3/h4-10,15H,11-14H2,1-3H3,(H2,25,26,29,32)
InChIKeyDZIRNPJVNPPVST-UHFFFAOYSA-N
MW475.01 g/mol
LogP3.78
Rot. Bonds5

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

N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 17129140) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID17129140
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC NameN-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C23H27ClN4O3S/c1-15(2)22(30)28-13-11-27(12-14-28)20-17(24)8-6-9-18(20)25-23(32)26-21(29)16-7-4-5-10-19(16)31-3/h4-10,15H,11-14H2,1-3H3,(H2,25,26,29,32)
InChIKeyDZIRNPJVNPPVST-UHFFFAOYSA-N
XLogP3.78
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 43913812
4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17129134
3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17128996
5-chloro-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17129047
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17066211
N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 43914831
N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]propanamide
CID 17027292
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17091633
2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43914018
2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide
CID 2219034
N-[(2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 885156
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-3-methoxynaphthalene-2-carboxamide
CID 17177063

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide (CID 17129140) is N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is DZIRNPJVNPPVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-15(2)22(30)28-13-11-27(12-14-28)20-17(24)8-6-9-18(20)25-23(32)26-21(29)16-7-4-5-10-19(16)31-3/h4-10,15H,11-14H2,1-3H3,(H2,25,26,29,32).
What are the key properties of N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?
N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 475.01 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 17129140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).