4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C22H22FN5O3S — CID 67464595

IUPAC4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C22H22FN5O3S/c23-16-12-24-20(25-13-16)27-9-5-17(6-10-27)31-21-26-18-2-1-15(11-19(18)32-21)14-3-7-28(8-4-14)22(29)30/h1-3,11-13,17H,4-10H2,(H,29,30)
InChIKeyGQBIGRPNPVBWLJ-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.04
Rot. Bonds4

About 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 67464595) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID67464595
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C22H22FN5O3S/c23-16-12-24-20(25-13-16)27-9-5-17(6-10-27)31-21-26-18-2-1-15(11-19(18)32-21)14-3-7-28(8-4-14)22(29)30/h1-3,11-13,17H,4-10H2,(H,29,30)
InChIKeyGQBIGRPNPVBWLJ-UHFFFAOYSA-N
XLogP4.04
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 67464595) is 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1.
What is the InChIKey of 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is GQBIGRPNPVBWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c23-16-12-24-20(25-13-16)27-9-5-17(6-10-27)31-21-26-18-2-1-15(11-19(18)32-21)14-3-7-28(8-4-14)22(29)30/h1-3,11-13,17H,4-10H2,(H,29,30).
What are the key properties of 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 455.52 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 67464595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).