N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide

C23H27ClN4O3S — CID 17092937

IUPACN-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)C(C)C)cc2)CC1
InChIInChI=1S/C23H27ClN4O3S/c1-15(2)21(29)26-23(32)25-17-5-7-18(8-6-17)27-10-12-28(13-11-27)22(30)19-14-16(24)4-9-20(19)31-3/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,29,32)
InChIKeyYDLUILZBTGDCDK-UHFFFAOYSA-N
MW475.01 g/mol
LogP3.78
Rot. Bonds5

About N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide

N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide (PubChem CID 17092937) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide
PubChem CID17092937
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC NameN-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)C(C)C)cc2)CC1
InChIInChI=1S/C23H27ClN4O3S/c1-15(2)21(29)26-23(32)25-17-5-7-18(8-6-17)27-10-12-28(13-11-27)22(30)19-14-16(24)4-9-20(19)31-3/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,29,32)
InChIKeyYDLUILZBTGDCDK-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17093004
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide
CID 17092914
5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334294
5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17358128
2-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17092733
1-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 2524336
3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17092737
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide
CID 17092762
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 17092794
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-chlorophenyl)furan-2-carboxamide
CID 17092847
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17092855
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide?
The IUPAC name of N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide (CID 17092937) is N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide is COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)C(C)C)cc2)CC1.
What is the InChIKey of N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide?
The InChIKey is YDLUILZBTGDCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-15(2)21(29)26-23(32)25-17-5-7-18(8-6-17)27-10-12-28(13-11-27)22(30)19-14-16(24)4-9-20(19)31-3/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,29,32).
What are the key properties of N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide?
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide 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-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 17092937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).