(2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one

C16H28N2OS — CID 95397603

IUPAC(2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one
SMILESC=CCS[C@H](C)C(=O)N1CCCN(C2CCCC2)CC1
InChIInChI=1S/C16H28N2OS/c1-3-13-20-14(2)16(19)18-10-6-9-17(11-12-18)15-7-4-5-8-15/h3,14-15H,1,4-13H2,2H3/t14-/m1/s1
InChIKeyGSWKZICQPXRMRX-CQSZACIVSA-N
MW296.48 g/mol
LogP2.77
Rot. Bonds5

About (2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one

(2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one (PubChem CID 95397603) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is (2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one
PubChem CID95397603
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC Name(2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one
SMILESC=CCS[C@H](C)C(=O)N1CCCN(C2CCCC2)CC1
InChIInChI=1S/C16H28N2OS/c1-3-13-20-14(2)16(19)18-10-6-9-17(11-12-18)15-7-4-5-8-15/h3,14-15H,1,4-13H2,2H3/t14-/m1/s1
InChIKeyGSWKZICQPXRMRX-CQSZACIVSA-N
XLogP2.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-cycloheptylpiperazin-1-yl)-2-methylpropan-1-one
CID 59205252
1-(4-cyclopentylpiperazin-1-yl)-2-ethylbutan-1-one
CID 110708879
2-[(2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136738172
1-(4-cycloheptylpiperazin-1-yl)-3-methylbutan-1-one
CID 113074898
1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)propan-1-one
CID 154746227
1-(4-cyclobutylpiperazin-1-yl)prop-2-en-1-one
CID 130842439
1-(4-cyclopropylpiperazin-1-yl)-2-sulfanylpropan-1-one
CID 107024691
3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride
CID 119871606
1-(4-cyclopentylpiperazin-1-yl)ethanone;ethane
CID 143413632
3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)propan-1-one
CID 83634844
(2S)-2-(4-cyclopentylpiperazin-1-yl)-N-prop-2-enylpropanamide
CID 94062189
3-(4-cyclopentylpiperazin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76941688

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one?
The IUPAC name of (2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one (CID 95397603) is (2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one?
The canonical SMILES for (2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one is C=CCS[C@H](C)C(=O)N1CCCN(C2CCCC2)CC1.
What is the InChIKey of (2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one?
The InChIKey is GSWKZICQPXRMRX-CQSZACIVSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-3-13-20-14(2)16(19)18-10-6-9-17(11-12-18)15-7-4-5-8-15/h3,14-15H,1,4-13H2,2H3/t14-/m1/s1.
What are the key properties of (2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one?
(2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one has a molecular weight of 296.48 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-prop-2-enylsulfanylpropan-1-one is sourced from PubChem (CID 95397603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).