(4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol

C16H19FN2O2S — CID 155987574

IUPAC(4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol
SMILESO[C@H]1CCN(Cc2cscn2)CC[C@@H]1Oc1ccccc1F
InChIInChI=1S/C16H19FN2O2S/c17-13-3-1-2-4-15(13)21-16-6-8-19(7-5-14(16)20)9-12-10-22-11-18-12/h1-4,10-11,14,16,20H,5-9H2/t14-,16-/m0/s1
InChIKeyFYNWQDBPVZTCSS-HOCLYGCPSA-N
MW322.40 g/mol
LogP2.69
Rot. Bonds4

About (4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol

(4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol (PubChem CID 155987574) has the molecular formula C16H19FN2O2S and a molecular weight of 322.40 g/mol. Its IUPAC name is (4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol
PubChem CID155987574
Molecular FormulaC16H19FN2O2S
Molecular Weight322.40 g/mol
Exact Mass322.12
IUPAC Name(4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol
SMILESO[C@H]1CCN(Cc2cscn2)CC[C@@H]1Oc1ccccc1F
InChIInChI=1S/C16H19FN2O2S/c17-13-3-1-2-4-15(13)21-16-6-8-19(7-5-14(16)20)9-12-10-22-11-18-12/h1-4,10-11,14,16,20H,5-9H2/t14-,16-/m0/s1
InChIKeyFYNWQDBPVZTCSS-HOCLYGCPSA-N
XLogP2.69
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol
CID 110128621
(4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol
CID 155987584
4-[[(3S,4S)-4-[(2-fluorophenyl)methyl]-3-methoxypiperidin-1-yl]methyl]-1,3-thiazole
CID 155992892
4-[[4-[(2-pyridin-4-yl-3-pyridinyl)oxy]piperidin-1-yl]methyl]-1,3-thiazole
CID 118675977
4-[(4-benzylpiperazin-1-yl)methyl]-1,3-thiazole
CID 51073552
4-[[4-(pyridin-2-yloxymethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 75424571
(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol
CID 110128622
N-(cyclopropylmethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-amine
CID 78924569
4-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-1,3-thiazole
CID 126834123
2-(2,4-difluorophenyl)-N-[(3R,4R)-3-hydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]acetamide
CID 118772325
3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one
CID 110164483
4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]thiomorpholine
CID 118790214

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol?
The IUPAC name of (4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol (CID 155987574) is (4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol.
What is the SMILES notation for (4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol?
The canonical SMILES for (4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol is O[C@H]1CCN(Cc2cscn2)CC[C@@H]1Oc1ccccc1F.
What is the InChIKey of (4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol?
The InChIKey is FYNWQDBPVZTCSS-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H19FN2O2S/c17-13-3-1-2-4-15(13)21-16-6-8-19(7-5-14(16)20)9-12-10-22-11-18-12/h1-4,10-11,14,16,20H,5-9H2/t14-,16-/m0/s1.
What are the key properties of (4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol?
(4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol has a molecular weight of 322.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol is sourced from PubChem (CID 155987574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).