N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

C23H24F4N4O3S — CID 17116102

IUPACN-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2)CC1
InChIInChI=1S/C23H24F4N4O3S/c1-3-4-15(32)31-11-9-30(10-12-31)14-7-5-13(6-8-14)28-23(35)29-22(33)16-17(24)19(26)21(34-2)20(27)18(16)25/h5-8H,3-4,9-12H2,1-2H3,(H2,28,29,33,35)
InChIKeyXCVDYDBWSRXUHY-UHFFFAOYSA-N
MW512.53 g/mol
LogP3.83
Rot. Bonds6

About N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 17116102) has the molecular formula C23H24F4N4O3S and a molecular weight of 512.53 g/mol. Its IUPAC name is N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
PubChem CID17116102
Molecular FormulaC23H24F4N4O3S
Molecular Weight512.53 g/mol
Exact Mass512.15
IUPAC NameN-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2)CC1
InChIInChI=1S/C23H24F4N4O3S/c1-3-4-15(32)31-11-9-30(10-12-31)14-7-5-13(6-8-14)28-23(35)29-22(33)16-17(24)19(26)21(34-2)20(27)18(16)25/h5-8H,3-4,9-12H2,1-2H3,(H2,28,29,33,35)
InChIKeyXCVDYDBWSRXUHY-UHFFFAOYSA-N
XLogP3.83
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 53.83
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 17103891
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 3612009
4-bromo-N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3683149
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 5177132
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17110031
N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 22776426
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3712243
2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334585
3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334288
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17317550
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317657
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide
CID 3807115

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 17116102) is N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.
What is the SMILES notation for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The canonical SMILES for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2)CC1.
What is the InChIKey of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The InChIKey is XCVDYDBWSRXUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O3S/c1-3-4-15(32)31-11-9-30(10-12-31)14-7-5-13(6-8-14)28-23(35)29-22(33)16-17(24)19(26)21(34-2)20(27)18(16)25/h5-8H,3-4,9-12H2,1-2H3,(H2,28,29,33,35).
What are the key properties of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 512.53 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 17116102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).