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

C29H26ClFN4OS — CID 72531367

IUPACN-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)c1csc(C2CCN(CC=Cc3ccncc3)CC2)n1
InChIInChI=1S/C29H26ClFN4OS/c30-23-5-3-21(4-6-23)25-18-24(31)7-8-26(25)33-28(36)27-19-37-29(34-27)22-11-16-35(17-12-22)15-1-2-20-9-13-32-14-10-20/h1-10,13-14,18-19,22H,11-12,15-17H2,(H,33,36)
InChIKeyLDFWKGJWLUSCOA-UHFFFAOYSA-N
MW533.07 g/mol
LogP7.14
Rot. Bonds7

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

N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 72531367) has the molecular formula C29H26ClFN4OS and a molecular weight of 533.07 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID72531367
Molecular FormulaC29H26ClFN4OS
Molecular Weight533.07 g/mol
Exact Mass532.15
IUPAC NameN-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)c1csc(C2CCN(CC=Cc3ccncc3)CC2)n1
InChIInChI=1S/C29H26ClFN4OS/c30-23-5-3-21(4-6-23)25-18-24(31)7-8-26(25)33-28(36)27-19-37-29(34-27)22-11-16-35(17-12-22)15-1-2-20-9-13-32-14-10-20/h1-10,13-14,18-19,22H,11-12,15-17H2,(H,33,36)
InChIKeyLDFWKGJWLUSCOA-UHFFFAOYSA-N
XLogP7.14
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-methylbutyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209829
2-[1-[(Z)-3-pyridin-4-ylprop-2-enyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59208792
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209724
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)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210130
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090256
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209971
N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982926
2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 89200258
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209521
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 72531367) is N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)c1csc(C2CCN(CC=Cc3ccncc3)CC2)n1.
What is the InChIKey of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is LDFWKGJWLUSCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4OS/c30-23-5-3-21(4-6-23)25-18-24(31)7-8-26(25)33-28(36)27-19-37-29(34-27)22-11-16-35(17-12-22)15-1-2-20-9-13-32-14-10-20/h1-10,13-14,18-19,22H,11-12,15-17H2,(H,33,36).
What are the key properties of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 533.07 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 72531367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).