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

C19H32N2O2S — CID 10155008

IUPAC(3S,6S)-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+/m1/s1
InChIKeyNTWPNMLRTBRVIB-SJORKVTESA-N
MW352.54 g/mol
LogP3.16
Rot. Bonds5

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

(3S,6S)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione (PubChem CID 10155008) has the molecular formula C19H32N2O2S and a molecular weight of 352.54 g/mol. Its IUPAC name is (3S,6S)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione
PubChem CID10155008
Molecular FormulaC19H32N2O2S
Molecular Weight352.54 g/mol
Exact Mass352.22
IUPAC Name(3S,6S)-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+/m1/s1
InChIKeyNTWPNMLRTBRVIB-SJORKVTESA-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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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione (CID 10155008) is (3S,6S)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-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 (3S,6S)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione?
The InChIKey is NTWPNMLRTBRVIB-SJORKVTESA-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+/m1/s1.
What are the key properties of (3S,6S)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione?
(3S,6S)-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 (3S,6S)-1,6-bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 10155008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).