2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide

C26H27FN4OS2 — CID 59209730

IUPAC2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESC/C=C/CNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C26H27FN4OS2/c1-2-3-14-28-26(33)31-15-12-19(13-16-31)25-30-23(17-34-25)24(32)29-22-7-5-4-6-21(22)18-8-10-20(27)11-9-18/h2-11,17,19H,12-16H2,1H3,(H,28,33)(H,29,32)/b3-2+
InChIKeyUTCQULJQVBHRKS-NSCUHMNNSA-N
MW494.66 g/mol
LogP5.83
Rot. Bonds6

About 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide

2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59209730) has the molecular formula C26H27FN4OS2 and a molecular weight of 494.66 g/mol. Its IUPAC name is 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID59209730
Molecular FormulaC26H27FN4OS2
Molecular Weight494.66 g/mol
Exact Mass494.16
IUPAC Name2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESC/C=C/CNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C26H27FN4OS2/c1-2-3-14-28-26(33)31-15-12-19(13-16-31)25-30-23(17-34-25)24(32)29-22-7-5-4-6-21(22)18-8-10-20(27)11-9-18/h2-11,17,19H,12-16H2,1H3,(H,28,33)(H,29,32)/b3-2+
InChIKeyUTCQULJQVBHRKS-NSCUHMNNSA-N
XLogP5.83
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 72531337
N-[2-(4-fluorophenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209586
N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209712
2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide
CID 142982658
N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090218
N-[2-(4-fluorophenyl)phenyl]-2-(1-pent-4-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209028
N-[2-(4-fluorophenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209865
2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208694
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090257
2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209245
methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
CID 142982607
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090256

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide (CID 59209730) is 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide is C/C=C/CNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is UTCQULJQVBHRKS-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H27FN4OS2/c1-2-3-14-28-26(33)31-15-12-19(13-16-31)25-30-23(17-34-25)24(32)29-22-7-5-4-6-21(22)18-8-10-20(27)11-9-18/h2-11,17,19H,12-16H2,1H3,(H,28,33)(H,29,32)/b3-2+.
What are the key properties of 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide?
2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 494.66 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).