N-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol

C21H31FN2O3S — CID 144830472

IUPACN-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol
SMILESCC(=O)N[C@@H](C)COC1CCCCC1.CC(C)c1nc2ccc(O)c(F)c2s1
InChIInChI=1S/C11H21NO2.C10H10FNOS/c1-9(12-10(2)13)8-14-11-6-4-3-5-7-11;1-5(2)10-12-6-3-4-7(13)8(11)9(6)14-10/h9,11H,3-8H2,1-2H3,(H,12,13);3-5,13H,1-2H3/t9-;/m0./s1
InChIKeyYHBLKXBVUPTZNP-FVGYRXGTSA-N
MW410.56 g/mol
LogP5.12
Rot. Bonds5

About N-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol

N-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol (PubChem CID 144830472) has the molecular formula C21H31FN2O3S and a molecular weight of 410.56 g/mol. Its IUPAC name is N-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol.

Molecular Properties

Compound NameN-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol
PubChem CID144830472
Molecular FormulaC21H31FN2O3S
Molecular Weight410.56 g/mol
Exact Mass410.20
IUPAC NameN-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol
SMILESCC(=O)N[C@@H](C)COC1CCCCC1.CC(C)c1nc2ccc(O)c(F)c2s1
InChIInChI=1S/C11H21NO2.C10H10FNOS/c1-9(12-10(2)13)8-14-11-6-4-3-5-7-11;1-5(2)10-12-6-3-4-7(13)8(11)9(6)14-10/h9,11H,3-8H2,1-2H3,(H,12,13);3-5,13H,1-2H3/t9-;/m0./s1
InChIKeyYHBLKXBVUPTZNP-FVGYRXGTSA-N
XLogP5.12
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol?
The IUPAC name of N-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol (CID 144830472) is N-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol.
What is the SMILES notation for N-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol?
The canonical SMILES for N-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol is CC(=O)N[C@@H](C)COC1CCCCC1.CC(C)c1nc2ccc(O)c(F)c2s1.
What is the InChIKey of N-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol?
The InChIKey is YHBLKXBVUPTZNP-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H21NO2.C10H10FNOS/c1-9(12-10(2)13)8-14-11-6-4-3-5-7-11;1-5(2)10-12-6-3-4-7(13)8(11)9(6)14-10/h9,11H,3-8H2,1-2H3,(H,12,13);3-5,13H,1-2H3/t9-;/m0./s1.
What are the key properties of N-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol?
N-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol has a molecular weight of 410.56 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol is sourced from PubChem (CID 144830472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).