2-morpholin-4-ylethyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate

C21H26F6N6O3S — CID 142944171

About 2-morpholin-4-ylethyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate

2-morpholin-4-ylethyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate (PubChem CID 142944171) has the molecular formula C21H26F6N6O3S and a molecular weight of 556.53 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate
• PubChem CID: 142944171
• Molecular Formula: C21H26F6N6O3S
• Molecular Weight: 556.53 g/mol
• Exact Mass: 556.17
• IUPAC Name: 2-morpholin-4-ylethyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate
• SMILES: [H]/N=C(OCCN1CCOCC1)/C(=N\S)N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C21H26F6N6O3S/c22-20(23,24)14-11-15(21(25,26)27)13-16(12-14)29-19(34)33-3-1-32(2-4-33)18(30-37)17(28)36-10-7-31-5-8-35-9-6-31/h11-13,28,37H,1-10H2,(H,29,34)/b28-17-,30-18+
• InChIKey: WFEKLETYRSEGDV-NBDDZGRCSA-N
• XLogP: 3.44
• TPSA: 93.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.53
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate?

The IUPAC name of 2-morpholin-4-ylethyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate (CID 142944171) is 2-morpholin-4-ylethyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate.

What is the SMILES notation for 2-morpholin-4-ylethyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate?

The canonical SMILES for 2-morpholin-4-ylethyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate is [H]/N=C(OCCN1CCOCC1)/C(=N\S)N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of 2-morpholin-4-ylethyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate?

The InChIKey is WFEKLETYRSEGDV-NBDDZGRCSA-N. The full InChI is InChI=1S/C21H26F6N6O3S/c22-20(23,24)14-11-15(21(25,26)27)13-16(12-14)29-19(34)33-3-1-32(2-4-33)18(30-37)17(28)36-10-7-31-5-8-35-9-6-31/h11-13,28,37H,1-10H2,(H,29,34)/b28-17-,30-18+.

What are the key properties of 2-morpholin-4-ylethyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate?

2-morpholin-4-ylethyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate has a molecular weight of 556.53 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate is sourced from PubChem (CID 142944171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).