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

C21H18ClFN4O3S — CID 15949365

IUPAC1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C21H18ClFN4O3S/c22-16-9-14(10-24-18(16)27-7-5-13(6-8-27)20(29)30)19(28)26-21-25-17(11-31-21)12-1-3-15(23)4-2-12/h1-4,9-11,13H,5-8H2,(H,29,30)(H,25,26,28)
InChIKeyFKTIABMWTDBVAO-UHFFFAOYSA-N
MW460.92 g/mol
LogP4.55
Rot. Bonds5

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

1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 15949365) has the molecular formula C21H18ClFN4O3S and a molecular weight of 460.92 g/mol. Its IUPAC name is 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID15949365
Molecular FormulaC21H18ClFN4O3S
Molecular Weight460.92 g/mol
Exact Mass460.08
IUPAC Name1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C21H18ClFN4O3S/c22-16-9-14(10-24-18(16)27-7-5-13(6-8-27)20(29)30)19(28)26-21-25-17(11-31-21)12-1-3-15(23)4-2-12/h1-4,9-11,13H,5-8H2,(H,29,30)(H,25,26,28)
InChIKeyFKTIABMWTDBVAO-UHFFFAOYSA-N
XLogP4.55
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 15949365) is 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is FKTIABMWTDBVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3S/c22-16-9-14(10-24-18(16)27-7-5-13(6-8-27)20(29)30)19(28)26-21-25-17(11-31-21)12-1-3-15(23)4-2-12/h1-4,9-11,13H,5-8H2,(H,29,30)(H,25,26,28).
What are the key properties of 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 460.92 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 15949365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).