N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C24H24ClFN4OS2 — CID 59210130

IUPACN-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCNC(=S)N1CCC(c2nc(C(=O)Nc3ccc(F)cc3-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C24H24ClFN4OS2/c1-2-27-24(32)30-11-9-16(10-12-30)23-29-21(14-33-23)22(31)28-20-8-7-18(26)13-19(20)15-3-5-17(25)6-4-15/h3-8,13-14,16H,2,9-12H2,1H3,(H,27,32)(H,28,31)
InChIKeyMEZSQUIMJPFVOZ-UHFFFAOYSA-N
MW503.07 g/mol
LogP5.93
Rot. Bonds5

About N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59210130) has the molecular formula C24H24ClFN4OS2 and a molecular weight of 503.07 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59210130
Molecular FormulaC24H24ClFN4OS2
Molecular Weight503.07 g/mol
Exact Mass502.11
IUPAC NameN-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCNC(=S)N1CCC(c2nc(C(=O)Nc3ccc(F)cc3-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C24H24ClFN4OS2/c1-2-27-24(32)30-11-9-16(10-12-30)23-29-21(14-33-23)22(31)28-20-8-7-18(26)13-19(20)15-3-5-17(25)6-4-15/h3-8,13-14,16H,2,9-12H2,1H3,(H,27,32)(H,28,31)
InChIKeyMEZSQUIMJPFVOZ-UHFFFAOYSA-N
XLogP5.93
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.07
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090256
2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 89200258
2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208694
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-methylbutyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209829
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208871
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090257
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209724
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
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209971
2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209730
N-[2-(4-chlorophenyl)phenyl]-2-[1-(3-methoxypropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090294

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59210130) is N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is CCNC(=S)N1CCC(c2nc(C(=O)Nc3ccc(F)cc3-c3ccc(Cl)cc3)cs2)CC1.
What is the InChIKey of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is MEZSQUIMJPFVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4OS2/c1-2-27-24(32)30-11-9-16(10-12-30)23-29-21(14-33-23)22(31)28-20-8-7-18(26)13-19(20)15-3-5-17(25)6-4-15/h3-8,13-14,16H,2,9-12H2,1H3,(H,27,32)(H,28,31).
What are the key properties of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 503.07 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59210130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).