N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C27H25FN4O2S2 — CID 89090218

IUPACN-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1ccc(F)cc1)c1csc(C2CCN(C(=S)NCc3ccco3)CC2)n1
InChIInChI=1S/C27H25FN4O2S2/c28-20-9-7-18(8-10-20)22-5-1-2-6-23(22)30-25(33)24-17-36-26(31-24)19-11-13-32(14-12-19)27(35)29-16-21-4-3-15-34-21/h1-10,15,17,19H,11-14,16H2,(H,29,35)(H,30,33)
InChIKeyDQMZJVWQKKDBEI-UHFFFAOYSA-N
MW520.66 g/mol
LogP6.05
Rot. Bonds6

About N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 89090218) has the molecular formula C27H25FN4O2S2 and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID89090218
Molecular FormulaC27H25FN4O2S2
Molecular Weight520.66 g/mol
Exact Mass520.14
IUPAC NameN-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1ccc(F)cc1)c1csc(C2CCN(C(=S)NCc3ccco3)CC2)n1
InChIInChI=1S/C27H25FN4O2S2/c28-20-9-7-18(8-10-20)22-5-1-2-6-23(22)30-25(33)24-17-36-26(31-24)19-11-13-32(14-12-19)27(35)29-16-21-4-3-15-34-21/h1-10,15,17,19H,11-14,16H2,(H,29,35)(H,30,33)
InChIKeyDQMZJVWQKKDBEI-UHFFFAOYSA-N
XLogP6.05
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 56.05
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-fluorophenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209586
2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209730
2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59209980
N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209712
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-fluorophenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209865
N-[2-(4-fluorophenyl)phenyl]-2-(1-pent-4-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209028
2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 72531337
N-[2-(4-ethylphenyl)phenyl]-2-[1-(prop-2-ynylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210081

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 89090218) is N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1-c1ccc(F)cc1)c1csc(C2CCN(C(=S)NCc3ccco3)CC2)n1.
What is the InChIKey of N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is DQMZJVWQKKDBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2S2/c28-20-9-7-18(8-10-20)22-5-1-2-6-23(22)30-25(33)24-17-36-26(31-24)19-11-13-32(14-12-19)27(35)29-16-21-4-3-15-34-21/h1-10,15,17,19H,11-14,16H2,(H,29,35)(H,30,33).
What are the key properties of N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89090218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).