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

C25H27F2N5O3S — CID 170076956

IUPAC3-(3,3-difluoroazetidin-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)(F)C2)C1
InChIInChI=1S/C25H27F2N5O3S/c26-25(27)12-32(13-25)17-6-15(7-17)23(34)31-24-30-18-5-4-14(8-21(18)36-24)16-9-28-22(29-10-16)11-35-20-3-1-2-19(20)33/h4-5,8-10,15,17,19-20,33H,1-3,6-7,11-13H2,(H,30,31,34)/t15?,17?,19-,20-/m0/s1
InChIKeyJWLLBZWGYLHLAH-YHZLUUAOSA-N
MW515.59 g/mol
LogP3.85
Rot. Bonds7

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

3-(3,3-difluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 170076956) has the molecular formula C25H27F2N5O3S and a molecular weight of 515.59 g/mol. Its IUPAC name is 3-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
PubChem CID170076956
Molecular FormulaC25H27F2N5O3S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name3-(3,3-difluoroazetidin-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)(F)C2)C1
InChIInChI=1S/C25H27F2N5O3S/c26-25(27)12-32(13-25)17-6-15(7-17)23(34)31-24-30-18-5-4-14(8-21(18)36-24)16-9-28-22(29-10-16)11-35-20-3-1-2-19(20)33/h4-5,8-10,15,17,19-20,33H,1-3,6-7,11-13H2,(H,30,31,34)/t15?,17?,19-,20-/m0/s1
InChIKeyJWLLBZWGYLHLAH-YHZLUUAOSA-N
XLogP3.85
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

US20240025893, Example b-04-46
CID 170674803
US20240025893, Example b-07-01
CID 163232216
US20240025893, Example a-03-01
CID 163232252
US20240025893, Example b-02-01
CID 168868188
US20240025893, Example a-01-02
CID 170076692
US20240025893, Example a-01-03
CID 170076697
US20240025893, Example a-01-12
CID 170076761
US20240025893, Example b-01-02
CID 170076865
US20240025893, Example b-02-04
CID 170076909
US20240025893, Example b-02-11
CID 170076951
US20240025893, Example b-02-23
CID 170077026
US20240025893, Example b-02-35
CID 170077087

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (CID 170076956) is 3-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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)(F)C2)C1.
What is the InChIKey of 3-(3,3-difluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The InChIKey is JWLLBZWGYLHLAH-YHZLUUAOSA-N. The full InChI is InChI=1S/C25H27F2N5O3S/c26-25(27)12-32(13-25)17-6-15(7-17)23(34)31-24-30-18-5-4-14(8-21(18)36-24)16-9-28-22(29-10-16)11-35-20-3-1-2-19(20)33/h4-5,8-10,15,17,19-20,33H,1-3,6-7,11-13H2,(H,30,31,34)/t15?,17?,19-,20-/m0/s1.
What are the key properties of 3-(3,3-difluoroazetidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
3-(3,3-difluoroazetidin-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 515.59 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoroazetidin-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 170076956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).