3-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]propanoic acid

C21H23N5O2S — CID 58707224

IUPAC3-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2ncc(-c3cccc(Nc4ccccn4)n3)s2)CC1
InChIInChI=1S/C21H23N5O2S/c27-20(28)8-7-15-9-12-26(13-10-15)21-23-14-17(29-21)16-4-3-6-19(24-16)25-18-5-1-2-11-22-18/h1-6,11,14-15H,7-10,12-13H2,(H,27,28)(H,22,24,25)
InChIKeyWSMSQDKTXCABQZ-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.42
Rot. Bonds7

About 3-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]propanoic acid

3-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]propanoic acid (PubChem CID 58707224) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 3-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]propanoic acid
PubChem CID58707224
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name3-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2ncc(-c3cccc(Nc4ccccn4)n3)s2)CC1
InChIInChI=1S/C21H23N5O2S/c27-20(28)8-7-15-9-12-26(13-10-15)21-23-14-17(29-21)16-4-3-6-19(24-16)25-18-5-1-2-11-22-18/h1-6,11,14-15H,7-10,12-13H2,(H,27,28)(H,22,24,25)
InChIKeyWSMSQDKTXCABQZ-UHFFFAOYSA-N
XLogP4.42
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]propanoic acid (CID 58707224) is 3-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(c2ncc(-c3cccc(Nc4ccccn4)n3)s2)CC1.
What is the InChIKey of 3-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]propanoic acid?
The InChIKey is WSMSQDKTXCABQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c27-20(28)8-7-15-9-12-26(13-10-15)21-23-14-17(29-21)16-4-3-6-19(24-16)25-18-5-1-2-11-22-18/h1-6,11,14-15H,7-10,12-13H2,(H,27,28)(H,22,24,25).
What are the key properties of 3-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]propanoic acid?
3-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]propanoic acid has a molecular weight of 409.52 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 58707224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).