(6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone

C20H22N2O3S — CID 70787978

IUPAC(6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone
SMILESO=C(c1cccnc1SC/C=C/c1ccccc1)N1CCOCC(O)C1
InChIInChI=1S/C20H22N2O3S/c23-17-14-22(11-12-25-15-17)20(24)18-9-4-10-21-19(18)26-13-5-8-16-6-2-1-3-7-16/h1-10,17,23H,11-15H2/b8-5+
InChIKeyCFHWAWCPLBQHJA-VMPITWQZSA-N
MW370.47 g/mol
LogP2.72
Rot. Bonds5

About (6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone

(6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone (PubChem CID 70787978) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone.

Molecular Properties

Compound Name(6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone
PubChem CID70787978
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone
SMILESO=C(c1cccnc1SC/C=C/c1ccccc1)N1CCOCC(O)C1
InChIInChI=1S/C20H22N2O3S/c23-17-14-22(11-12-25-15-17)20(24)18-9-4-10-21-19(18)26-13-5-8-16-6-2-1-3-7-16/h1-10,17,23H,11-15H2/b8-5+
InChIKeyCFHWAWCPLBQHJA-VMPITWQZSA-N
XLogP2.72
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone with MolForge

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Related Compounds

1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one
CID 156609316
7-[2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175642149
[2-(cyclohexylmethylsulfanyl)-3-pyridinyl]-(3-hydroxypiperidin-1-yl)methanone
CID 111375863
[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone
CID 74229101
(2-cyclopropylquinolin-4-yl)-[(6S)-6-hydroxy-1,4-oxazepan-4-yl]methanone
CID 97434231
(2-phenylphenyl)-[6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175661509
4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid
CID 167791863
morpholin-4-yl-[1-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperidin-3-yl]methanone
CID 47040772
(3-hydroxypyrrolidin-1-yl)-quinolin-8-ylmethanone
CID 62917957
(6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 70709910
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone
CID 117054398
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid
CID 154910507

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone?
The IUPAC name of (6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone (CID 70787978) is (6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone.
What is the SMILES notation for (6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone?
The canonical SMILES for (6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone is O=C(c1cccnc1SC/C=C/c1ccccc1)N1CCOCC(O)C1.
What is the InChIKey of (6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone?
The InChIKey is CFHWAWCPLBQHJA-VMPITWQZSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-17-14-22(11-12-25-15-17)20(24)18-9-4-10-21-19(18)26-13-5-8-16-6-2-1-3-7-16/h1-10,17,23H,11-15H2/b8-5+.
What are the key properties of (6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone?
(6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone has a molecular weight of 370.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone is sourced from PubChem (CID 70787978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).