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

C28H24ClFN4O2S2 — CID 59209971

IUPACN-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)c1csc(C2CCN(C(=O)CSc3ccccn3)CC2)n1
InChIInChI=1S/C28H24ClFN4O2S2/c29-20-6-4-18(5-7-20)22-15-21(30)8-9-23(22)32-27(36)24-16-38-28(33-24)19-10-13-34(14-11-19)26(35)17-37-25-3-1-2-12-31-25/h1-9,12,15-16,19H,10-11,13-14,17H2,(H,32,36)
InChIKeyNMOGDXTUBSZTGJ-UHFFFAOYSA-N
MW567.11 g/mol
LogP6.75
Rot. Bonds7

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

N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59209971) has the molecular formula C28H24ClFN4O2S2 and a molecular weight of 567.11 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59209971
Molecular FormulaC28H24ClFN4O2S2
Molecular Weight567.11 g/mol
Exact Mass566.10
IUPAC NameN-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)c1csc(C2CCN(C(=O)CSc3ccccn3)CC2)n1
InChIInChI=1S/C28H24ClFN4O2S2/c29-20-6-4-18(5-7-20)22-15-21(30)8-9-23(22)32-27(36)24-16-38-28(33-24)19-10-13-34(14-11-19)26(35)17-37-25-3-1-2-12-31-25/h1-9,12,15-16,19H,10-11,13-14,17H2,(H,32,36)
InChIKeyNMOGDXTUBSZTGJ-UHFFFAOYSA-N
XLogP6.75
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.11
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209724
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210130
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209521
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-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 72531367
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-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209105
N-[2-(4-ethylphenyl)phenyl]-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209367
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-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59208884

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59209971) is N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)c1csc(C2CCN(C(=O)CSc3ccccn3)CC2)n1.
What is the InChIKey of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is NMOGDXTUBSZTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O2S2/c29-20-6-4-18(5-7-20)22-15-21(30)8-9-23(22)32-27(36)24-16-38-28(33-24)19-10-13-34(14-11-19)26(35)17-37-25-3-1-2-12-31-25/h1-9,12,15-16,19H,10-11,13-14,17H2,(H,32,36).
What are the key properties of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 567.11 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).