2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one

C17H26N2O2S — CID 70705717

IUPAC2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCCC(O)C(=O)N1CCCN(c2ccccc2C)CC1
InChIInChI=1S/C17H26N2O2S/c1-14-6-3-4-7-15(14)18-9-5-10-19(12-11-18)17(21)16(20)8-13-22-2/h3-4,6-7,16,20H,5,8-13H2,1-2H3
InChIKeyNWUWBOCIGZAYGW-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.15
Rot. Bonds5

About 2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one

2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 70705717) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID70705717
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCCC(O)C(=O)N1CCCN(c2ccccc2C)CC1
InChIInChI=1S/C17H26N2O2S/c1-14-6-3-4-7-15(14)18-9-5-10-19(12-11-18)17(21)16(20)8-13-22-2/h3-4,6-7,16,20H,5,8-13H2,1-2H3
InChIKeyNWUWBOCIGZAYGW-UHFFFAOYSA-N
XLogP2.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-[4-(2-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9153018
1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
CID 70746444
1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42695575
2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112832436
(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95882797
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
(2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one
CID 97201847
1-(2-methylphenyl)azetidine;hydrochloride
CID 176582976
2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 86284578
formic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide
CID 154908638
3-(ethylamino)-2-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 62838032
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of 2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one (CID 70705717) is 2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for 2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for 2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one is CSCCC(O)C(=O)N1CCCN(c2ccccc2C)CC1.
What is the InChIKey of 2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is NWUWBOCIGZAYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-14-6-3-4-7-15(14)18-9-5-10-19(12-11-18)17(21)16(20)8-13-22-2/h3-4,6-7,16,20H,5,8-13H2,1-2H3.
What are the key properties of 2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one?
2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 322.47 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 70705717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).