(3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol

C13H21N3O2S — CID 74236382

IUPAC(3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol
SMILESO[C@H]1COC[C@@H]1N1CCCN(Cc2nccs2)CC1
InChIInChI=1S/C13H21N3O2S/c17-12-10-18-9-11(12)16-4-1-3-15(5-6-16)8-13-14-2-7-19-13/h2,7,11-12,17H,1,3-6,8-10H2/t11-,12-/m0/s1
InChIKeyJQVPOQNYGYNCAL-RYUDHWBXSA-N
MW283.40 g/mol
LogP0.41
Rot. Bonds3

About (3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol

(3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol (PubChem CID 74236382) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is (3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol
PubChem CID74236382
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name(3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol
SMILESO[C@H]1COC[C@@H]1N1CCCN(Cc2nccs2)CC1
InChIInChI=1S/C13H21N3O2S/c17-12-10-18-9-11(12)16-4-1-3-15(5-6-16)8-13-14-2-7-19-13/h2,7,11-12,17H,1,3-6,8-10H2/t11-,12-/m0/s1
InChIKeyJQVPOQNYGYNCAL-RYUDHWBXSA-N
XLogP0.41
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol with MolForge

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Related Compounds

8-Propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118746450
(2S)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 164630506
4-[1-(1,3-Thiazol-2-yl)propylamino]oxolan-3-ol
CID 64480975
4-[1-(1,3-Thiazol-2-yl)ethylamino]oxolan-3-ol
CID 64483207
6-(Pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol
CID 70738978
1-Methoxy-3-[methyl(1,3-thiazol-2-ylmethyl)amino]propan-2-ol
CID 79493515
(3S,4R)-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-3,4-diol
CID 80319133
[5-Methyl-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]methanol
CID 81214176
[4-(1,3-Thiazol-2-ylmethyl)morpholin-2-yl]methanol
CID 81218650
(6S)-6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol
CID 96386660
(6R)-6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol
CID 96386664
(6S)-8-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97372987

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol?
The IUPAC name of (3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol (CID 74236382) is (3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol?
The canonical SMILES for (3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol is O[C@H]1COC[C@@H]1N1CCCN(Cc2nccs2)CC1.
What is the InChIKey of (3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol?
The InChIKey is JQVPOQNYGYNCAL-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H21N3O2S/c17-12-10-18-9-11(12)16-4-1-3-15(5-6-16)8-13-14-2-7-19-13/h2,7,11-12,17H,1,3-6,8-10H2/t11-,12-/m0/s1.
What are the key properties of (3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol?
(3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol has a molecular weight of 283.40 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol is sourced from PubChem (CID 74236382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).