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

C21H17ClF2N4O3S — CID 15949276

IUPAC1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C21H17ClF2N4O3S/c22-14-7-13(9-25-18(14)28-5-3-11(4-6-28)20(30)31)19(29)27-21-26-17(10-32-21)12-1-2-15(23)16(24)8-12/h1-2,7-11H,3-6H2,(H,30,31)(H,26,27,29)
InChIKeyKOGGNWXIDFBBDP-UHFFFAOYSA-N
MW478.91 g/mol
LogP4.69
Rot. Bonds5

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

1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 15949276) has the molecular formula C21H17ClF2N4O3S and a molecular weight of 478.91 g/mol. Its IUPAC name is 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID15949276
Molecular FormulaC21H17ClF2N4O3S
Molecular Weight478.91 g/mol
Exact Mass478.07
IUPAC Name1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C21H17ClF2N4O3S/c22-14-7-13(9-25-18(14)28-5-3-11(4-6-28)20(30)31)19(29)27-21-26-17(10-32-21)12-1-2-15(23)16(24)8-12/h1-2,7-11H,3-6H2,(H,30,31)(H,26,27,29)
InChIKeyKOGGNWXIDFBBDP-UHFFFAOYSA-N
XLogP4.69
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.69
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-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 15949276) is 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is KOGGNWXIDFBBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O3S/c22-14-7-13(9-25-18(14)28-5-3-11(4-6-28)20(30)31)19(29)27-21-26-17(10-32-21)12-1-2-15(23)16(24)8-12/h1-2,7-11H,3-6H2,(H,30,31)(H,26,27,29).
What are the key properties of 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 478.91 g/mol, XLogP of 4.69, 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-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 15949276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).