(2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C20H32N2O4S — CID 97284756

IUPAC(2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CN2CCCOCC2)ccc1OC[C@@H](O)CN1CCSCC1
InChIInChI=1S/C20H32N2O4S/c1-24-20-13-17(14-21-5-2-9-25-10-6-21)3-4-19(20)26-16-18(23)15-22-7-11-27-12-8-22/h3-4,13,18,23H,2,5-12,14-16H2,1H3/t18-/m0/s1
InChIKeyIMPKXQOSMNHTEJ-SFHVURJKSA-N
MW396.55 g/mol
LogP1.71
Rot. Bonds8

About (2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

(2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 97284756) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is (2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID97284756
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC Name(2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CN2CCCOCC2)ccc1OC[C@@H](O)CN1CCSCC1
InChIInChI=1S/C20H32N2O4S/c1-24-20-13-17(14-21-5-2-9-25-10-6-21)3-4-19(20)26-16-18(23)15-22-7-11-27-12-8-22/h3-4,13,18,23H,2,5-12,14-16H2,1H3/t18-/m0/s1
InChIKeyIMPKXQOSMNHTEJ-SFHVURJKSA-N
XLogP1.71
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol with MolForge

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Related Compounds

(2S)-1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280044
(2R)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97269962
1-[2-methoxy-4-(1,2-oxazolidin-2-ylmethyl)phenoxy]-3-(1,4-oxazepan-4-yl)propan-2-ol
CID 176504622
1-[2-methoxy-4-(1,2-oxazolidin-2-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 172659569
1-[(2S)-2-hydroxy-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-ol
CID 97277352
1-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72853462
(2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 29024130
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride
CID 172910682
1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45181608
1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72939166
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
1-(diethylamino)-3-[2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
CID 72916690

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of (2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 97284756) is (2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is COc1cc(CN2CCCOCC2)ccc1OC[C@@H](O)CN1CCSCC1.
What is the InChIKey of (2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is IMPKXQOSMNHTEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-24-20-13-17(14-21-5-2-9-25-10-6-21)3-4-19(20)26-16-18(23)15-22-7-11-27-12-8-22/h3-4,13,18,23H,2,5-12,14-16H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
(2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 396.55 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 97284756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).