N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide

C29H24Cl2N4O3S — CID 17317476

IUPACN-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C29H24Cl2N4O3S/c30-21-10-8-19(9-11-21)28(37)35-16-14-34(15-17-35)24-7-2-1-6-23(24)32-29(39)33-27(36)26-13-12-25(38-26)20-4-3-5-22(31)18-20/h1-13,18H,14-17H2,(H2,32,33,36,39)
InChIKeyQMGDCKGVNAFQBA-UHFFFAOYSA-N
MW579.51 g/mol
LogP6.34
Rot. Bonds5

About N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide

N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide (PubChem CID 17317476) has the molecular formula C29H24Cl2N4O3S and a molecular weight of 579.51 g/mol. Its IUPAC name is N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
PubChem CID17317476
Molecular FormulaC29H24Cl2N4O3S
Molecular Weight579.51 g/mol
Exact Mass578.09
IUPAC NameN-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C29H24Cl2N4O3S/c30-21-10-8-19(9-11-21)28(37)35-16-14-34(15-17-35)24-7-2-1-6-23(24)32-29(39)33-27(36)26-13-12-25(38-26)20-4-3-5-22(31)18-20/h1-13,18H,14-17H2,(H2,32,33,36,39)
InChIKeyQMGDCKGVNAFQBA-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-benzoylpiperazin-1-yl)phenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17117874
N-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17317422
5-(3-chlorophenyl)-N-[2-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 22780800
5-(3-chlorophenyl)-N-(2-piperidin-1-ylphenyl)furan-2-carboxamide
CID 3656622
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17317461
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17317457
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17319178
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 3758937
3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17317446
5-(3-chlorophenyl)-N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17317898
5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115725
(E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17319208

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide (CID 17317476) is N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(-c2cccc(Cl)c2)o1.
What is the InChIKey of N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The InChIKey is QMGDCKGVNAFQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N4O3S/c30-21-10-8-19(9-11-21)28(37)35-16-14-34(15-17-35)24-7-2-1-6-23(24)32-29(39)33-27(36)26-13-12-25(38-26)20-4-3-5-22(31)18-20/h1-13,18H,14-17H2,(H2,32,33,36,39).
What are the key properties of N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)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-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17317476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).