N-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide

C22H30FN3O4S — CID 122497185

IUPACN-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(N4CC(C)(O)C4)sc3c2F)CC1
InChIInChI=1S/C22H30FN3O4S/c1-13(24-14(2)27)10-29-15-4-6-16(7-5-15)30-18-9-8-17-20(19(18)23)31-21(25-17)26-11-22(3,28)12-26/h8-9,13,15-16,28H,4-7,10-12H2,1-3H3,(H,24,27)/t13-,15?,16?/m0/s1
InChIKeyDMSINHWVEPGAJG-JEYLPNPQSA-N
MW451.56 g/mol
LogP3.24
Rot. Bonds7

About N-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497185) has the molecular formula C22H30FN3O4S and a molecular weight of 451.56 g/mol. Its IUPAC name is N-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497185
Molecular FormulaC22H30FN3O4S
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC NameN-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(N4CC(C)(O)C4)sc3c2F)CC1
InChIInChI=1S/C22H30FN3O4S/c1-13(24-14(2)27)10-29-15-4-6-16(7-5-15)30-18-9-8-17-20(19(18)23)31-21(25-17)26-11-22(3,28)12-26/h8-9,13,15-16,28H,4-7,10-12H2,1-3H3,(H,24,27)/t13-,15?,16?/m0/s1
InChIKeyDMSINHWVEPGAJG-JEYLPNPQSA-N
XLogP3.24
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide (CID 122497185) is N-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(N4CC(C)(O)C4)sc3c2F)CC1.
What is the InChIKey of N-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is DMSINHWVEPGAJG-JEYLPNPQSA-N. The full InChI is InChI=1S/C22H30FN3O4S/c1-13(24-14(2)27)10-29-15-4-6-16(7-5-15)30-18-9-8-17-20(19(18)23)31-21(25-17)26-11-22(3,28)12-26/h8-9,13,15-16,28H,4-7,10-12H2,1-3H3,(H,24,27)/t13-,15?,16?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 451.56 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[[7-fluoro-2-(3-hydroxy-3-methylazetidin-1-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).