(2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol

C14H23NO2S — CID 2381133

IUPAC(2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESO[C@H](COCc1cccs1)CN1CCCCCC1
InChIInChI=1S/C14H23NO2S/c16-13(10-15-7-3-1-2-4-8-15)11-17-12-14-6-5-9-18-14/h5-6,9,13,16H,1-4,7-8,10-12H2/t13-/m0/s1
InChIKeyYGFIQIOMLFMCKG-ZDUSSCGKSA-N
MW269.41 g/mol
LogP2.50
Rot. Bonds6

About (2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol

(2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 2381133) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID2381133
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name(2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESO[C@H](COCc1cccs1)CN1CCCCCC1
InChIInChI=1S/C14H23NO2S/c16-13(10-15-7-3-1-2-4-8-15)11-17-12-14-6-5-9-18-14/h5-6,9,13,16H,1-4,7-8,10-12H2/t13-/m0/s1
InChIKeyYGFIQIOMLFMCKG-ZDUSSCGKSA-N
XLogP2.50
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-morpholin-4-yl-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2359827
1-[4-(2-hydroxypropyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 56802833
1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 111107422
1-(4-cyclopropylpiperazin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110908448
1-(4-methoxypiperidin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110882492
4-[4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]piperazin-1-yl]phenol
CID 110877541
furan-2-yl-[4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]piperazin-1-yl]methanone
CID 2359522
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 86912362
N-benzyl-1-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]piperidine-4-carboxamide
CID 32603232
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2998945
1-[1-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]piperidin-4-yl]imidazolidin-2-one
CID 95329642

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of (2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 2381133) is (2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol is O[C@H](COCc1cccs1)CN1CCCCCC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is YGFIQIOMLFMCKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H23NO2S/c16-13(10-15-7-3-1-2-4-8-15)11-17-12-14-6-5-9-18-14/h5-6,9,13,16H,1-4,7-8,10-12H2/t13-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
(2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 269.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 2381133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).