(3R,6R)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione

C19H32N2O2S — CID 10269452

IUPAC(3R,6R)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione
SMILESO=C1N[C@@H](CS)C(=O)N(CC2CCCCC2)[C@@H]1CC1CCCCC1
InChIInChI=1S/C19H32N2O2S/c22-18-17(11-14-7-3-1-4-8-14)21(19(23)16(13-24)20-18)12-15-9-5-2-6-10-15/h14-17,24H,1-13H2,(H,20,22)/t16-,17+/m0/s1
InChIKeyNTWPNMLRTBRVIB-DLBZAZTESA-N
MW352.54 g/mol
LogP3.16
Rot. Bonds5

About (3R,6R)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione

(3R,6R)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione (PubChem CID 10269452) has the molecular formula C19H32N2O2S and a molecular weight of 352.54 g/mol. Its IUPAC name is (3R,6R)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione
PubChem CID10269452
Molecular FormulaC19H32N2O2S
Molecular Weight352.54 g/mol
Exact Mass352.22
IUPAC Name(3R,6R)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione
SMILESO=C1N[C@@H](CS)C(=O)N(CC2CCCCC2)[C@@H]1CC1CCCCC1
InChIInChI=1S/C19H32N2O2S/c22-18-17(11-14-7-3-1-4-8-14)21(19(23)16(13-24)20-18)12-15-9-5-2-6-10-15/h14-17,24H,1-13H2,(H,20,22)/t16-,17+/m0/s1
InChIKeyNTWPNMLRTBRVIB-DLBZAZTESA-N
XLogP3.16
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-6-Butyl-1-cyclohexylmethyl-3-mercaptomethyl-piperazine-2,5-dione
CID 9857957
(3R,6S)-1,6-Bis-cyclohexylmethyl-3-mercaptomethyl-piperazine-2,5-dione
CID 10269453
Cyclohexanecarboxylic acid {1-[(cyclohexyl-methyl-carbamoyl)-methyl]-piperidin-4-yl}-amide
CID 6603003
N-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexanecarboxamide
CID 3237241
(3S,6S)-1,6-Bis-cyclohexylmethyl-3-mercaptomethyl-piperazine-2,5-dione
CID 10155008
4-methyl-N-(3-methyl-1-{[2-(4-methylpiperidin-1-yl)ethyl]amino}-1-oxobutan-2-yl)cyclohexanecarboxamide
CID 3243893
(3S,6R)-1,6-Bis-cyclohexylmethyl-3-mercaptomethyl-piperazine-2,5-dione
CID 10155007
4-methyl-N-[1-{[2-(4-methylpiperidin-1-yl)ethyl]amino}-4-(methylsulfanyl)-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 16187658
(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one
CID 155563838
1,6-Bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione
CID 9950408
2-(1-Cyclohexanecarbonylpiperidin-4-YL)-N-{2-[cyclohexyl(methyl)amino]ethyl}acetamide
CID 46295242
1-(cyclopentanecarbonyl)-N-(2-sulfanylethyl)piperidine-2-carboxamide
CID 177680417

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione?
The IUPAC name of (3R,6R)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione (CID 10269452) is (3R,6R)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione is O=C1N[C@@H](CS)C(=O)N(CC2CCCCC2)[C@@H]1CC1CCCCC1.
What is the InChIKey of (3R,6R)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione?
The InChIKey is NTWPNMLRTBRVIB-DLBZAZTESA-N. The full InChI is InChI=1S/C19H32N2O2S/c22-18-17(11-14-7-3-1-4-8-14)21(19(23)16(13-24)20-18)12-15-9-5-2-6-10-15/h14-17,24H,1-13H2,(H,20,22)/t16-,17+/m0/s1.
What are the key properties of (3R,6R)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione?
(3R,6R)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione has a molecular weight of 352.54 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 10269452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).