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

C23H30F3N3O3S — CID 122497664

IUPACN-[(2S)-1-[4-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(N4CCC(F)(F)CC4)sc3c2F)CC1
InChIInChI=1S/C23H30F3N3O3S/c1-14(27-15(2)30)13-31-16-3-5-17(6-4-16)32-19-8-7-18-21(20(19)24)33-22(28-18)29-11-9-23(25,26)10-12-29/h7-8,14,16-17H,3-6,9-13H2,1-2H3,(H,27,30)/t14-,16?,17?/m0/s1
InChIKeyOZEOVGUTRIJYSS-OOHWJJMZSA-N
MW485.57 g/mol
LogP4.90
Rot. Bonds7

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

N-[(2S)-1-[4-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497664) has the molecular formula C23H30F3N3O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[(2S)-1-[4-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497664
Molecular FormulaC23H30F3N3O3S
Molecular Weight485.57 g/mol
Exact Mass485.20
IUPAC NameN-[(2S)-1-[4-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(N4CCC(F)(F)CC4)sc3c2F)CC1
InChIInChI=1S/C23H30F3N3O3S/c1-14(27-15(2)30)13-31-16-3-5-17(6-4-16)32-19-8-7-18-21(20(19)24)33-22(28-18)29-11-9-23(25,26)10-12-29/h7-8,14,16-17H,3-6,9-13H2,1-2H3,(H,27,30)/t14-,16?,17?/m0/s1
InChIKeyOZEOVGUTRIJYSS-OOHWJJMZSA-N
XLogP4.90
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[4-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-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-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide (CID 122497664) is N-[(2S)-1-[4-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(N4CCC(F)(F)CC4)sc3c2F)CC1.
What is the InChIKey of N-[(2S)-1-[4-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is OZEOVGUTRIJYSS-OOHWJJMZSA-N. The full InChI is InChI=1S/C23H30F3N3O3S/c1-14(27-15(2)30)13-31-16-3-5-17(6-4-16)32-19-8-7-18-21(20(19)24)33-22(28-18)29-11-9-23(25,26)10-12-29/h7-8,14,16-17H,3-6,9-13H2,1-2H3,(H,27,30)/t14-,16?,17?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 485.57 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).