(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

C16H25N3O2S — CID 95882797

IUPAC(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCSCC[C@H](O)C(=O)N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C16H25N3O2S/c1-22-11-5-15(20)16(21)19-8-3-7-18(9-10-19)13-14-4-2-6-17-12-14/h2,4,6,12,15,20H,3,5,7-11,13H2,1H3/t15-/m0/s1
InChIKeyFQJHDQPXHCLXSB-HNNXBMFYSA-N
MW323.46 g/mol
LogP1.23
Rot. Bonds6

About (2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 95882797) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID95882797
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCSCC[C@H](O)C(=O)N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C16H25N3O2S/c1-22-11-5-15(20)16(21)19-8-3-7-18(9-10-19)13-14-4-2-6-17-12-14/h2,4,6,12,15,20H,3,5,7-11,13H2,1H3/t15-/m0/s1
InChIKeyFQJHDQPXHCLXSB-HNNXBMFYSA-N
XLogP1.23
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one with MolForge

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Related Compounds

(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95892145
(2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 91836246
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
[5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 118783397
(5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 4678507
3-cyclopentyl-2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 136525753
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 97205848
[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 86915311
2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 86284578
5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 70760964
2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 4993335
2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70721631

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of (2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one (CID 95882797) is (2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one is CSCC[C@H](O)C(=O)N1CCCN(Cc2cccnc2)CC1.
What is the InChIKey of (2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is FQJHDQPXHCLXSB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-22-11-5-15(20)16(21)19-8-3-7-18(9-10-19)13-14-4-2-6-17-12-14/h2,4,6,12,15,20H,3,5,7-11,13H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 323.46 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 95882797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).