1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one

C19H29N3O3S — CID 45241027

IUPAC1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccccc2OCC(O)CN2CCSCC2)CCN1
InChIInChI=1S/C19H29N3O3S/c23-17(14-22-9-11-26-12-10-22)15-25-18-4-2-1-3-16(18)13-21-7-5-19(24)20-6-8-21/h1-4,17,23H,5-15H2,(H,20,24)
InChIKeyHIKHRVHGFGQCDT-UHFFFAOYSA-N
MW379.53 g/mol
LogP0.80
Rot. Bonds7

About 1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one

1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 45241027) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID45241027
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccccc2OCC(O)CN2CCSCC2)CCN1
InChIInChI=1S/C19H29N3O3S/c23-17(14-22-9-11-26-12-10-22)15-25-18-4-2-1-3-16(18)13-21-7-5-19(24)20-6-8-21/h1-4,17,23H,5-15H2,(H,20,24)
InChIKeyHIKHRVHGFGQCDT-UHFFFAOYSA-N
XLogP0.80
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[2-(piperidin-1-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280232
1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one
CID 110908640
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one
CID 110882982
1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one
CID 75520457
2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 63003932
1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 72900063
1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one
CID 56704005
(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
(2S)-1-[2-[(2-phenylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25459077
1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 75504368
4-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperazin-2-one
CID 18081715

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one (CID 45241027) is 1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2ccccc2OCC(O)CN2CCSCC2)CCN1.
What is the InChIKey of 1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is HIKHRVHGFGQCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c23-17(14-22-9-11-26-12-10-22)15-25-18-4-2-1-3-16(18)13-21-7-5-19(24)20-6-8-21/h1-4,17,23H,5-15H2,(H,20,24).
What are the key properties of 1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one?
1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 379.53 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 45241027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).