N-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide

C29H24Cl2N4O3S — CID 17317422

IUPACN-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C29H24Cl2N4O3S/c30-20-10-11-21(22(31)18-20)25-12-13-26(38-25)27(36)33-29(39)32-23-8-4-5-9-24(23)34-14-16-35(17-15-34)28(37)19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H2,32,33,36,39)
InChIKeySPHPFRYYXFTBGH-UHFFFAOYSA-N
MW579.51 g/mol
LogP6.34
Rot. Bonds5

About N-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide

N-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17317422) has the molecular formula C29H24Cl2N4O3S and a molecular weight of 579.51 g/mol. Its IUPAC name is N-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
PubChem CID17317422
Molecular FormulaC29H24Cl2N4O3S
Molecular Weight579.51 g/mol
Exact Mass578.09
IUPAC NameN-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C29H24Cl2N4O3S/c30-20-10-11-21(22(31)18-20)25-12-13-26(38-25)27(36)33-29(39)32-23-8-4-5-9-24(23)34-14-16-35(17-15-34)28(37)19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H2,32,33,36,39)
InChIKeySPHPFRYYXFTBGH-UHFFFAOYSA-N
XLogP6.34
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.51
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317476
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17117874
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17319178
N-[(2-cyanophenyl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 22776568
5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17317855
(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317806
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17318351
3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17317446
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17317457
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 3758937
(E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317402
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17317461

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide (CID 17317422) is N-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of N-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?
The InChIKey is SPHPFRYYXFTBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N4O3S/c30-20-10-11-21(22(31)18-20)25-12-13-26(38-25)27(36)33-29(39)32-23-8-4-5-9-24(23)34-14-16-35(17-15-34)28(37)19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H2,32,33,36,39).
What are the key properties of N-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?
N-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 579.51 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17317422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).