3-(3-fluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide

C25H28FN5O3S — CID 170076865

IUPAC3-(3-fluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)C1CC(N2CC(F)C2)C1
InChIInChI=1S/C25H28FN5O3S/c26-17-11-31(12-17)18-6-15(7-18)24(33)30-25-29-19-5-4-14(8-22(19)35-25)16-9-27-23(28-10-16)13-34-21-3-1-2-20(21)32/h4-5,8-10,15,17-18,20-21,32H,1-3,6-7,11-13H2,(H,29,30,33)/t15?,18?,20-,21-/m0/s1
InChIKeyXIJXWXPZSGPGHM-HRABBGDOSA-N
MW497.60 g/mol
LogP3.55
Rot. Bonds7

About 3-(3-fluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide

3-(3-fluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 170076865) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-(3-fluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(3-fluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
PubChem CID170076865
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Name3-(3-fluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)C1CC(N2CC(F)C2)C1
InChIInChI=1S/C25H28FN5O3S/c26-17-11-31(12-17)18-6-15(7-18)24(33)30-25-29-19-5-4-14(8-22(19)35-25)16-9-27-23(28-10-16)13-34-21-3-1-2-20(21)32/h4-5,8-10,15,17-18,20-21,32H,1-3,6-7,11-13H2,(H,29,30,33)/t15?,18?,20-,21-/m0/s1
InChIKeyXIJXWXPZSGPGHM-HRABBGDOSA-N
XLogP3.55
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-(3-fluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (CID 170076865) is 3-(3-fluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-(3-fluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-(3-fluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is O=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)C1CC(N2CC(F)C2)C1.
What is the InChIKey of 3-(3-fluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The InChIKey is XIJXWXPZSGPGHM-HRABBGDOSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c26-17-11-31(12-17)18-6-15(7-18)24(33)30-25-29-19-5-4-14(8-22(19)35-25)16-9-27-23(28-10-16)13-34-21-3-1-2-20(21)32/h4-5,8-10,15,17-18,20-21,32H,1-3,6-7,11-13H2,(H,29,30,33)/t15?,18?,20-,21-/m0/s1.
What are the key properties of 3-(3-fluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
3-(3-fluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170076865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).