1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone

C26H37N5O2S — CID 92651646

IUPAC1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone
SMILESC[C@@H]1CN(c2nc3ccccc3nc2SCC(=O)N2CCN(C3CCCCC3)CC2)C[C@@H](C)O1
InChIInChI=1S/C26H37N5O2S/c1-19-16-31(17-20(2)33-19)25-26(28-23-11-7-6-10-22(23)27-25)34-18-24(32)30-14-12-29(13-15-30)21-8-4-3-5-9-21/h6-7,10-11,19-21H,3-5,8-9,12-18H2,1-2H3/t19-,20-/m1/s1
InChIKeyURPWXFDJSAFAIT-WOJBJXKFSA-N
MW483.68 g/mol
LogP3.81
Rot. Bonds5

About 1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone

1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone (PubChem CID 92651646) has the molecular formula C26H37N5O2S and a molecular weight of 483.68 g/mol. Its IUPAC name is 1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone
PubChem CID92651646
Molecular FormulaC26H37N5O2S
Molecular Weight483.68 g/mol
Exact Mass483.27
IUPAC Name1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone
SMILESC[C@@H]1CN(c2nc3ccccc3nc2SCC(=O)N2CCN(C3CCCCC3)CC2)C[C@@H](C)O1
InChIInChI=1S/C26H37N5O2S/c1-19-16-31(17-20(2)33-19)25-26(28-23-11-7-6-10-22(23)27-25)34-18-24(32)30-14-12-29(13-15-30)21-8-4-3-5-9-21/h6-7,10-11,19-21H,3-5,8-9,12-18H2,1-2H3/t19-,20-/m1/s1
InChIKeyURPWXFDJSAFAIT-WOJBJXKFSA-N
XLogP3.81
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone (CID 92651646) is 1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone is C[C@@H]1CN(c2nc3ccccc3nc2SCC(=O)N2CCN(C3CCCCC3)CC2)C[C@@H](C)O1.
What is the InChIKey of 1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone?
The InChIKey is URPWXFDJSAFAIT-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H37N5O2S/c1-19-16-31(17-20(2)33-19)25-26(28-23-11-7-6-10-22(23)27-25)34-18-24(32)30-14-12-29(13-15-30)21-8-4-3-5-9-21/h6-7,10-11,19-21H,3-5,8-9,12-18H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of 1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone?
1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone has a molecular weight of 483.68 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone is sourced from PubChem (CID 92651646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).