methyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate

C20H20FN3O2S — CID 144559734

IUPACmethyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cc2cc(F)cc3sc(N4CCCCC4)nc23)n1
InChIInChI=1S/C20H20FN3O2S/c1-26-19(25)16-7-5-6-15(22-16)11-13-10-14(21)12-17-18(13)23-20(27-17)24-8-3-2-4-9-24/h5-7,10,12H,2-4,8-9,11H2,1H3
InChIKeyUBLVCJIHYYNEAC-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.20
Rot. Bonds4

About methyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate

methyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate (PubChem CID 144559734) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate
PubChem CID144559734
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Namemethyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cc2cc(F)cc3sc(N4CCCCC4)nc23)n1
InChIInChI=1S/C20H20FN3O2S/c1-26-19(25)16-7-5-6-15(22-16)11-13-10-14(21)12-17-18(13)23-20(27-17)24-8-3-2-4-9-24/h5-7,10,12H,2-4,8-9,11H2,1H3
InChIKeyUBLVCJIHYYNEAC-UHFFFAOYSA-N
XLogP4.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate (CID 144559734) is methyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate is COC(=O)c1cccc(Cc2cc(F)cc3sc(N4CCCCC4)nc23)n1.
What is the InChIKey of methyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate?
The InChIKey is UBLVCJIHYYNEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-26-19(25)16-7-5-6-15(22-16)11-13-10-14(21)12-17-18(13)23-20(27-17)24-8-3-2-4-9-24/h5-7,10,12H,2-4,8-9,11H2,1H3.
What are the key properties of methyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate?
methyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 144559734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).