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

C25H24ClFN4OS2 — CID 89090256

IUPACN-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESC=CCNC(=S)N1CCC(c2nc(C(=O)Nc3ccc(F)cc3-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C25H24ClFN4OS2/c1-2-11-28-25(33)31-12-9-17(10-13-31)24-30-22(15-34-24)23(32)29-21-8-7-19(27)14-20(21)16-3-5-18(26)6-4-16/h2-8,14-15,17H,1,9-13H2,(H,28,33)(H,29,32)
InChIKeyMCRADSSMOUYZLJ-UHFFFAOYSA-N
MW515.08 g/mol
LogP6.09
Rot. Bonds6

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

N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 89090256) has the molecular formula C25H24ClFN4OS2 and a molecular weight of 515.08 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID89090256
Molecular FormulaC25H24ClFN4OS2
Molecular Weight515.08 g/mol
Exact Mass514.11
IUPAC NameN-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESC=CCNC(=S)N1CCC(c2nc(C(=O)Nc3ccc(F)cc3-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C25H24ClFN4OS2/c1-2-11-28-25(33)31-12-9-17(10-13-31)24-30-22(15-34-24)23(32)29-21-8-7-19(27)14-20(21)16-3-5-18(26)6-4-16/h2-8,14-15,17H,1,9-13H2,(H,28,33)(H,29,32)
InChIKeyMCRADSSMOUYZLJ-UHFFFAOYSA-N
XLogP6.09
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.08
LogP ≤ 56.09
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

N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210130
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209724
2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 89200258
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208871
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)-4-fluorophenyl]-2-[1-(2-methylbutyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209829
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-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209971
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 72531367
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-pent-4-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209028
N-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209195

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 89090256) is N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is C=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-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is MCRADSSMOUYZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4OS2/c1-2-11-28-25(33)31-12-9-17(10-13-31)24-30-22(15-34-24)23(32)29-21-8-7-19(27)14-20(21)16-3-5-18(26)6-4-16/h2-8,14-15,17H,1,9-13H2,(H,28,33)(H,29,32).
What are the key properties of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 515.08 g/mol, XLogP of 6.09, 6 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-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89090256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).