N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

C22H22N4O3S — CID 1148416

IUPACN-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2)CC1
InChIInChI=1S/C22H22N4O3S/c1-15(27)25-10-12-26(13-11-25)18-8-6-17(7-9-18)23-22(30)24-21(28)20-14-16-4-2-3-5-19(16)29-20/h2-9,14H,10-13H2,1H3,(H2,23,24,28,30)
InChIKeyCYLIWTGJMSUTMC-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.23
Rot. Bonds3

About N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 1148416) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID1148416
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2)CC1
InChIInChI=1S/C22H22N4O3S/c1-15(27)25-10-12-26(13-11-25)18-8-6-17(7-9-18)23-22(30)24-21(28)20-14-16-4-2-3-5-19(16)29-20/h2-9,14H,10-13H2,1H3,(H2,23,24,28,30)
InChIKeyCYLIWTGJMSUTMC-UHFFFAOYSA-N
XLogP3.23
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.23
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-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1254630
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 17091711
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 17091740
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-chloro-5-iodobenzamide
CID 43913871
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide
CID 6497049
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 43913813
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 1140531
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3750010

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 1148416) is N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is CYLIWTGJMSUTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-15(27)25-10-12-26(13-11-25)18-8-6-17(7-9-18)23-22(30)24-21(28)20-14-16-4-2-3-5-19(16)29-20/h2-9,14H,10-13H2,1H3,(H2,23,24,28,30).
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.23, 3 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)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1148416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).