1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C21H35N3O2S — CID 72900063

IUPAC1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCCN1CCCN(Cc2ccccc2OCC(O)CN2CCSCC2)CC1
InChIInChI=1S/C21H35N3O2S/c1-2-22-8-5-9-23(11-10-22)16-19-6-3-4-7-21(19)26-18-20(25)17-24-12-14-27-15-13-24/h3-4,6-7,20,25H,2,5,8-18H2,1H3
InChIKeyXCKZTTMFKSVJQH-UHFFFAOYSA-N
MW393.60 g/mol
LogP2.00
Rot. Bonds8

About 1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 72900063) has the molecular formula C21H35N3O2S and a molecular weight of 393.60 g/mol. Its IUPAC name is 1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID72900063
Molecular FormulaC21H35N3O2S
Molecular Weight393.60 g/mol
Exact Mass393.24
IUPAC Name1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCCN1CCCN(Cc2ccccc2OCC(O)CN2CCSCC2)CC1
InChIInChI=1S/C21H35N3O2S/c1-2-22-8-5-9-23(11-10-22)16-19-6-3-4-7-21(19)26-18-20(25)17-24-12-14-27-15-13-24/h3-4,6-7,20,25H,2,5,8-18H2,1H3
InChIKeyXCKZTTMFKSVJQH-UHFFFAOYSA-N
XLogP2.00
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol with MolForge

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Related Compounds

(2R)-1-[2-(piperidin-1-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280232
1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 97285514
1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 45241027
(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 51634139
(2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 42211297
1-[2-[[ethyl(2-hydroxyethyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45237035
2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile
CID 126815230
3-[4-[[2-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperazin-1-yl]propanamide
CID 29218545
(2S)-1-[2-[(2-phenylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25459077
1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 111102960
(2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 42342944
1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile
CID 97272514

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 72900063) is 1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is CCN1CCCN(Cc2ccccc2OCC(O)CN2CCSCC2)CC1.
What is the InChIKey of 1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is XCKZTTMFKSVJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2S/c1-2-22-8-5-9-23(11-10-22)16-19-6-3-4-7-21(19)26-18-20(25)17-24-12-14-27-15-13-24/h3-4,6-7,20,25H,2,5,8-18H2,1H3.
What are the key properties of 1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 393.60 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 72900063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).