3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;dihydrochloride

C38H58Cl4N8O4S2 — CID 157118326

About 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;dihydrochloride

3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;dihydrochloride (PubChem CID 157118326) has the molecular formula C38H58Cl4N8O4S2 and a molecular weight of 896.88 g/mol. Its IUPAC name is 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;dihydrochloride.

Molecular Properties

• Compound Name: 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;dihydrochloride
• PubChem CID: 157118326
• Molecular Formula: C38H58Cl4N8O4S2
• Molecular Weight: 896.88 g/mol
• Exact Mass: 894.28
• IUPAC Name: 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;dihydrochloride
• SMILES: CS(=O)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.CS(=O)C[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Cl)cc2)CO1.Cl.Cl
• InChI: InChI=1S/C20H29ClN6O2S.C18H27ClN2O2S.2ClH/c1-30(28)13-18-11-27(17(12-29-18)10-14-2-4-15(21)5-3-14)16-6-8-26(9-7-16)20-23-19(22)24-25-20;1-24(22)13-18-11-21(16-6-8-20-9-7-16)17(12-23-18)10-14-2-4-15(19)5-3-14;;/h2-5,16-18H,6-13H2,1H3,(H3,22,23,24,25);2-5,16-18,20H,6-13H2,1H3;2*1H/t17-,18+,30?;17-,18+,24?;;/m00../s1
• InChIKey: QEYKTMWQYYPCTK-KTRRJTPVSA-N
• XLogP: 4.63
• TPSA: 141.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.88
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;dihydrochloride?

The IUPAC name of 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;dihydrochloride (CID 157118326) is 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;dihydrochloride.

What is the SMILES notation for 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;dihydrochloride?

The canonical SMILES for 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;dihydrochloride is CS(=O)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.CS(=O)C[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Cl)cc2)CO1.Cl.Cl.

What is the InChIKey of 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;dihydrochloride?

The InChIKey is QEYKTMWQYYPCTK-KTRRJTPVSA-N. The full InChI is InChI=1S/C20H29ClN6O2S.C18H27ClN2O2S.2ClH/c1-30(28)13-18-11-27(17(12-29-18)10-14-2-4-15(21)5-3-14)16-6-8-26(9-7-16)20-23-19(22)24-25-20;1-24(22)13-18-11-21(16-6-8-20-9-7-16)17(12-23-18)10-14-2-4-15(19)5-3-14;;/h2-5,16-18H,6-13H2,1H3,(H3,22,23,24,25);2-5,16-18,20H,6-13H2,1H3;2*1H/t17-,18+,30?;17-,18+,24?;;/m00../s1.

What are the key properties of 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;dihydrochloride?

3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;dihydrochloride has a molecular weight of 896.88 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;dihydrochloride is sourced from PubChem (CID 157118326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).