(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol

C17H22N2O2S — CID 110128622

IUPAC(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol
SMILESCc1ncccc1O[C@H]1CCN(Cc2ccsc2)CC[C@@H]1O
InChIInChI=1S/C17H22N2O2S/c1-13-16(3-2-7-18-13)21-17-5-9-19(8-4-15(17)20)11-14-6-10-22-12-14/h2-3,6-7,10,12,15,17,20H,4-5,8-9,11H2,1H3/t15-,17-/m0/s1
InChIKeyUESRVXORLOYFNS-RDJZCZTQSA-N
MW318.44 g/mol
LogP2.86
Rot. Bonds4

About (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol

(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol (PubChem CID 110128622) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol
PubChem CID110128622
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol
SMILESCc1ncccc1O[C@H]1CCN(Cc2ccsc2)CC[C@@H]1O
InChIInChI=1S/C17H22N2O2S/c1-13-16(3-2-7-18-13)21-17-5-9-19(8-4-15(17)20)11-14-6-10-22-12-14/h2-3,6-7,10,12,15,17,20H,4-5,8-9,11H2,1H3/t15-,17-/m0/s1
InChIKeyUESRVXORLOYFNS-RDJZCZTQSA-N
XLogP2.86
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.86
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
1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 62916311
(3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 134714421
methyl 1-(thiophen-3-ylmethyl)piperidine-4-carboxylate
CID 62027274
1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone
CID 110128586
ethyl N-methyl-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]carbamate
CID 75439221
2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethanol
CID 121200335
2-methoxy-3-[[4-(2-thiophen-3-ylethyl)piperidin-1-yl]methyl]pyridine
CID 22678701
(4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol
CID 155987585
4-methyl-2-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyrimidine
CID 129406988
1-(thiophen-3-ylmethyl)azetidine
CID 131087701

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol?
The IUPAC name of (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol (CID 110128622) is (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol.
What is the SMILES notation for (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol?
The canonical SMILES for (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol is Cc1ncccc1O[C@H]1CCN(Cc2ccsc2)CC[C@@H]1O.
What is the InChIKey of (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol?
The InChIKey is UESRVXORLOYFNS-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-13-16(3-2-7-18-13)21-17-5-9-19(8-4-15(17)20)11-14-6-10-22-12-14/h2-3,6-7,10,12,15,17,20H,4-5,8-9,11H2,1H3/t15-,17-/m0/s1.
What are the key properties of (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol?
(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol has a molecular weight of 318.44 g/mol, XLogP of 2.86, 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-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol is sourced from PubChem (CID 110128622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).