N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide

C27H22Cl2N4O3S — CID 17091711

IUPACN-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H22Cl2N4O3S/c28-21-10-5-18(15-22(21)29)25(34)31-27(37)30-19-6-8-20(9-7-19)32-11-13-33(14-12-32)26(35)24-16-17-3-1-2-4-23(17)36-24/h1-10,15-16H,11-14H2,(H2,30,31,34,37)
InChIKeyCVNJHDFFYDYIDE-UHFFFAOYSA-N
MW553.47 g/mol
LogP5.83
Rot. Bonds4

About N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide

N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide (PubChem CID 17091711) has the molecular formula C27H22Cl2N4O3S and a molecular weight of 553.47 g/mol. Its IUPAC name is N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide
PubChem CID17091711
Molecular FormulaC27H22Cl2N4O3S
Molecular Weight553.47 g/mol
Exact Mass552.08
IUPAC NameN-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H22Cl2N4O3S/c28-21-10-5-18(15-22(21)29)25(34)31-27(37)30-19-6-8-20(9-7-19)32-11-13-33(14-12-32)26(35)24-16-17-3-1-2-4-23(17)36-24/h1-10,15-16H,11-14H2,(H2,30,31,34,37)
InChIKeyCVNJHDFFYDYIDE-UHFFFAOYSA-N
XLogP5.83
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.47
LogP ≤ 55.83
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-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-chloro-5-iodobenzamide
CID 43913871
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1254630
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 43913813
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1148416
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 17091740
3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3792295
3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 1395424
3,4-dichloro-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317994
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide
CID 6497049
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide
CID 17317363
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
CID 17091687

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide (CID 17091711) is N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide?
The InChIKey is CVNJHDFFYDYIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O3S/c28-21-10-5-18(15-22(21)29)25(34)31-27(37)30-19-6-8-20(9-7-19)32-11-13-33(14-12-32)26(35)24-16-17-3-1-2-4-23(17)36-24/h1-10,15-16H,11-14H2,(H2,30,31,34,37).
What are the key properties of N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide?
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide has a molecular weight of 553.47 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 17091711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).