N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide

C23H20ClFN4O3S — CID 17116278

IUPACN-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C23H20ClFN4O3S/c24-18-14-17(26-23(33)27-21(30)15-3-1-4-16(25)13-15)6-7-19(18)28-8-10-29(11-9-28)22(31)20-5-2-12-32-20/h1-7,12-14H,8-11H2,(H2,26,27,30,33)
InChIKeyMKNOQZUNVYUFAY-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.16
Rot. Bonds4

About N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide

N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide (PubChem CID 17116278) has the molecular formula C23H20ClFN4O3S and a molecular weight of 486.96 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide
PubChem CID17116278
Molecular FormulaC23H20ClFN4O3S
Molecular Weight486.96 g/mol
Exact Mass486.09
IUPAC NameN-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C23H20ClFN4O3S/c24-18-14-17(26-23(33)27-21(30)15-3-1-4-16(25)13-15)6-7-19(18)28-8-10-29(11-9-28)22(31)20-5-2-12-32-20/h1-7,12-14H,8-11H2,(H2,26,27,30,33)
InChIKeyMKNOQZUNVYUFAY-UHFFFAOYSA-N
XLogP4.16
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.16
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

3,4-dichloro-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317994
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2281641
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide
CID 17110010
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 3161475
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17318021
3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42671914
3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 17118164
3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 649966
5-bromo-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17318017
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide
CID 17110148
3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 1395424
(E)-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17318032

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide?
The IUPAC name of N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide (CID 17116278) is N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide?
The canonical SMILES for N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cccc(F)c1.
What is the InChIKey of N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide?
The InChIKey is MKNOQZUNVYUFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3S/c24-18-14-17(26-23(33)27-21(30)15-3-1-4-16(25)13-15)6-7-19(18)28-8-10-29(11-9-28)22(31)20-5-2-12-32-20/h1-7,12-14H,8-11H2,(H2,26,27,30,33).
What are the key properties of N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide?
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide has a molecular weight of 486.96 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide is sourced from PubChem (CID 17116278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).