N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide

C27H31FN4O2S — CID 135472726

IUPACN-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide
SMILESCc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(=S)Nc4ccc(F)cc4)CC3)=C(O)C2)cc1
InChIInChI=1S/C27H31FN4O2S/c1-19-2-4-20(5-3-19)21-16-25(33)24(26(34)17-21)18-29-10-11-31-12-14-32(15-13-31)27(35)30-23-8-6-22(28)7-9-23/h2-9,18,21,33H,10-17H2,1H3,(H,30,35)/b29-18+
InChIKeyZXJPQSOHHUVIBR-RDRPBHBLSA-N
MW494.64 g/mol
LogP4.48
Rot. Bonds6

About N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide

N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide (PubChem CID 135472726) has the molecular formula C27H31FN4O2S and a molecular weight of 494.64 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide
PubChem CID135472726
Molecular FormulaC27H31FN4O2S
Molecular Weight494.64 g/mol
Exact Mass494.22
IUPAC NameN-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide
SMILESCc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(=S)Nc4ccc(F)cc4)CC3)=C(O)C2)cc1
InChIInChI=1S/C27H31FN4O2S/c1-19-2-4-20(5-3-19)21-16-25(33)24(26(34)17-21)18-29-10-11-31-12-14-32(15-13-31)27(35)30-23-8-6-22(28)7-9-23/h2-9,18,21,33H,10-17H2,1H3,(H,30,35)/b29-18+
InChIKeyZXJPQSOHHUVIBR-RDRPBHBLSA-N
XLogP4.48
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
CID 135412863
N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide
CID 135403662
N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide
CID 135532666
2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 135426077
2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135427879
4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 146459472
3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one
CID 135503982
2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one
CID 163690719
4-[2-[[2-hydroxy-4-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 146459446
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one
CID 146459594
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one
CID 162194702
2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 135509704

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide (CID 135472726) is N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide is Cc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(=S)Nc4ccc(F)cc4)CC3)=C(O)C2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide?
The InChIKey is ZXJPQSOHHUVIBR-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H31FN4O2S/c1-19-2-4-20(5-3-19)21-16-25(33)24(26(34)17-21)18-29-10-11-31-12-14-32(15-13-31)27(35)30-23-8-6-22(28)7-9-23/h2-9,18,21,33H,10-17H2,1H3,(H,30,35)/b29-18+.
What are the key properties of N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide?
N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide has a molecular weight of 494.64 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 135472726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).