N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide

C22H26N4O4S — CID 3750010

IUPACN-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1OC
InChIInChI=1S/C22H26N4O4S/c1-15(27)25-10-12-26(13-11-25)18-7-5-17(6-8-18)23-22(31)24-21(28)16-4-9-19(29-2)20(14-16)30-3/h4-9,14H,10-13H2,1-3H3,(H2,23,24,28,31)
InChIKeyOANJFWUQHSCUSK-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.50
Rot. Bonds5

About N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide

N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide (PubChem CID 3750010) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
PubChem CID3750010
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1OC
InChIInChI=1S/C22H26N4O4S/c1-15(27)25-10-12-26(13-11-25)18-7-5-17(6-8-18)23-22(31)24-21(28)16-4-9-19(29-2)20(14-16)30-3/h4-9,14H,10-13H2,1-3H3,(H2,23,24,28,31)
InChIKeyOANJFWUQHSCUSK-UHFFFAOYSA-N
XLogP2.50
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)phenyl]carbamothioyl]-4-chlorobenzamide
CID 1140531
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 5177132
3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 21216627
4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3553455
N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1181777
3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5171752
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913423
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 110369690
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17334199
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17128129
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3,4-dimethoxybenzamide
CID 17358556

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide (CID 3750010) is N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1OC.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide?
The InChIKey is OANJFWUQHSCUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-15(27)25-10-12-26(13-11-25)18-7-5-17(6-8-18)23-22(31)24-21(28)16-4-9-19(29-2)20(14-16)30-3/h4-9,14H,10-13H2,1-3H3,(H2,23,24,28,31).
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide?
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide has a molecular weight of 442.54 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3750010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).