(1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol

C16H25NO3S — CID 97339166

IUPAC(1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol
SMILESO[C@H](C[C@H]1CCCCCN1CC1OCCO1)c1cccs1
InChIInChI=1S/C16H25NO3S/c18-14(15-6-4-10-21-15)11-13-5-2-1-3-7-17(13)12-16-19-8-9-20-16/h4,6,10,13-14,16,18H,1-3,5,7-9,11-12H2/t13-,14-/m1/s1
InChIKeyCPIUJSASUPWAER-ZIAGYGMSSA-N
MW311.45 g/mol
LogP2.79
Rot. Bonds5

About (1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol

(1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol (PubChem CID 97339166) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is (1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name(1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol
PubChem CID97339166
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name(1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol
SMILESO[C@H](C[C@H]1CCCCCN1CC1OCCO1)c1cccs1
InChIInChI=1S/C16H25NO3S/c18-14(15-6-4-10-21-15)11-13-5-2-1-3-7-17(13)12-16-19-8-9-20-16/h4,6,10,13-14,16,18H,1-3,5,7-9,11-12H2/t13-,14-/m1/s1
InChIKeyCPIUJSASUPWAER-ZIAGYGMSSA-N
XLogP2.79
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol with MolForge

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Related Compounds

2-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111858466
3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768252
2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol
CID 136552433
2-(1-benzylpyrrolidin-2-yl)-1-thiophen-2-ylethanol
CID 111858444
N-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide
CID 111858472
N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide
CID 111858485
2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111858547
2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride
CID 120901659
4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid
CID 119149321
2-[1-(2-propan-2-yloxyethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111858445
1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one
CID 122137801
ethyl 3-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]propanoate
CID 111858454

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol?
The IUPAC name of (1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol (CID 97339166) is (1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol.
What is the SMILES notation for (1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol?
The canonical SMILES for (1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol is O[C@H](C[C@H]1CCCCCN1CC1OCCO1)c1cccs1.
What is the InChIKey of (1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol?
The InChIKey is CPIUJSASUPWAER-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H25NO3S/c18-14(15-6-4-10-21-15)11-13-5-2-1-3-7-17(13)12-16-19-8-9-20-16/h4,6,10,13-14,16,18H,1-3,5,7-9,11-12H2/t13-,14-/m1/s1.
What are the key properties of (1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol?
(1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol has a molecular weight of 311.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol is sourced from PubChem (CID 97339166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).