N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C23H27ClN4O3S — CID 17116179

IUPACN-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2Cl)CC1
InChIInChI=1S/C23H27ClN4O3S/c1-15(2)31-19-7-4-17(5-8-19)22(30)26-23(32)25-18-6-9-21(20(24)14-18)28-12-10-27(11-13-28)16(3)29/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,30,32)
InChIKeyVOYQIBJXAJNVMD-UHFFFAOYSA-N
MW475.01 g/mol
LogP3.92
Rot. Bonds5

About N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide

N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17116179) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17116179
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2Cl)CC1
InChIInChI=1S/C23H27ClN4O3S/c1-15(2)31-19-7-4-17(5-8-19)22(30)26-23(32)25-18-6-9-21(20(24)14-18)28-12-10-27(11-13-28)16(3)29/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,30,32)
InChIKeyVOYQIBJXAJNVMD-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17116177
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-propan-2-yloxybenzamide
CID 1227276
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 4303430
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17110190
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116013
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17116190
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 17116163
4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide
CID 17317554
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide
CID 4024109
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 4222136
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17318021

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 17116179) is N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2Cl)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is VOYQIBJXAJNVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-15(2)31-19-7-4-17(5-8-19)22(30)26-23(32)25-18-6-9-21(20(24)14-18)28-12-10-27(11-13-28)16(3)29/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,30,32).
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 475.01 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17116179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).