1-[5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

C22H18FN5O3S — CID 150711479

IUPAC1-[5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESN#Cc1sc(NC(=O)c2ccc(N3CCC(C(=O)O)CC3)nc2)nc1-c1ccccc1F
InChIInChI=1S/C22H18FN5O3S/c23-16-4-2-1-3-15(16)19-17(11-24)32-22(26-19)27-20(29)14-5-6-18(25-12-14)28-9-7-13(8-10-28)21(30)31/h1-6,12-13H,7-10H2,(H,30,31)(H,26,27,29)
InChIKeyJNZCHRSUDVPEPS-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.77
Rot. Bonds5

About 1-[5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 150711479) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-[5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID150711479
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC Name1-[5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESN#Cc1sc(NC(=O)c2ccc(N3CCC(C(=O)O)CC3)nc2)nc1-c1ccccc1F
InChIInChI=1S/C22H18FN5O3S/c23-16-4-2-1-3-15(16)19-17(11-24)32-22(26-19)27-20(29)14-5-6-18(25-12-14)28-9-7-13(8-10-28)21(30)31/h1-6,12-13H,7-10H2,(H,30,31)(H,26,27,29)
InChIKeyJNZCHRSUDVPEPS-UHFFFAOYSA-N
XLogP3.77
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-Pyridinecarboxamide, N-(4-phenyl-2-thiazolyl)-
CID 203433
N-[4-(3,5-dimethylphenyl)-5-(4-pyridyl)-1,3-thiazol-2-yl]nicotinamide
CID 22282339
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)nicotinamide
CID 804510
N-[4-(3,5-dimethylphenyl)-5-pyridin-4-yl-1,3-thiazol-2-yl]-5-tritiopyridine-3-carboxamide
CID 166635231
N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 940243
1-(5-(4-(2-Fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)-3-methylpyridin-2-yl)piperidine-4-carboxylic acid
CID 15949077
1-(3-Chloro-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 15949822
1-(3-Chloro-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-3-carboxylic acid
CID 15949911
1-(5-(4-(2-Fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 15950250
1-(3-Chloro-5-(5-fluoro-4-(4-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 16659674
1-(3-Bromo-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 44564645
6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)nicotinamide
CID 44565185

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 150711479) is 1-[5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is N#Cc1sc(NC(=O)c2ccc(N3CCC(C(=O)O)CC3)nc2)nc1-c1ccccc1F.
What is the InChIKey of 1-[5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is JNZCHRSUDVPEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c23-16-4-2-1-3-15(16)19-17(11-24)32-22(26-19)27-20(29)14-5-6-18(25-12-14)28-9-7-13(8-10-28)21(30)31/h1-6,12-13H,7-10H2,(H,30,31)(H,26,27,29).
What are the key properties of 1-[5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 150711479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).