N-[1-(1,9-diethyl-5-iodo-7-morpholin-4-ylphenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide

C26H32F3IN4O3S2 — CID 140598365

IUPACN-[1-(1,9-diethyl-5-iodo-7-morpholin-4-ylphenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCc1cc(N2CCC(NS(=O)(=O)C(F)(F)F)CC2)cc2c1N=c1c(CC)cc(N3CCOCC3)cc1=S2I
InChIInChI=1S/C26H32F3IN4O3S2/c1-3-17-13-20(33-7-5-19(6-8-33)32-39(35,36)26(27,28)29)15-22-24(17)31-25-18(4-2)14-21(16-23(25)38(22)30)34-9-11-37-12-10-34/h13-16,19,32H,3-12H2,1-2H3
InChIKeyAJHIANANUMIUDZ-UHFFFAOYSA-N
MW696.60 g/mol
LogP5.25
Rot. Bonds6

About N-[1-(1,9-diethyl-5-iodo-7-morpholin-4-ylphenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide

N-[1-(1,9-diethyl-5-iodo-7-morpholin-4-ylphenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 140598365) has the molecular formula C26H32F3IN4O3S2 and a molecular weight of 696.60 g/mol. Its IUPAC name is N-[1-(1,9-diethyl-5-iodo-7-morpholin-4-ylphenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[1-(1,9-diethyl-5-iodo-7-morpholin-4-ylphenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID140598365
Molecular FormulaC26H32F3IN4O3S2
Molecular Weight696.60 g/mol
Exact Mass696.09
IUPAC NameN-[1-(1,9-diethyl-5-iodo-7-morpholin-4-ylphenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCc1cc(N2CCC(NS(=O)(=O)C(F)(F)F)CC2)cc2c1N=c1c(CC)cc(N3CCOCC3)cc1=S2I
InChIInChI=1S/C26H32F3IN4O3S2/c1-3-17-13-20(33-7-5-19(6-8-33)32-39(35,36)26(27,28)29)15-22-24(17)31-25-18(4-2)14-21(16-23(25)38(22)30)34-9-11-37-12-10-34/h13-16,19,32H,3-12H2,1-2H3
InChIKeyAJHIANANUMIUDZ-UHFFFAOYSA-N
XLogP5.25
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.60
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,9-diethyl-5-iodo-7-morpholin-4-ylphenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[1-(1,9-diethyl-5-iodo-7-morpholin-4-ylphenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide (CID 140598365) is N-[1-(1,9-diethyl-5-iodo-7-morpholin-4-ylphenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[1-(1,9-diethyl-5-iodo-7-morpholin-4-ylphenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[1-(1,9-diethyl-5-iodo-7-morpholin-4-ylphenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide is CCc1cc(N2CCC(NS(=O)(=O)C(F)(F)F)CC2)cc2c1N=c1c(CC)cc(N3CCOCC3)cc1=S2I.
What is the InChIKey of N-[1-(1,9-diethyl-5-iodo-7-morpholin-4-ylphenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is AJHIANANUMIUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3IN4O3S2/c1-3-17-13-20(33-7-5-19(6-8-33)32-39(35,36)26(27,28)29)15-22-24(17)31-25-18(4-2)14-21(16-23(25)38(22)30)34-9-11-37-12-10-34/h13-16,19,32H,3-12H2,1-2H3.
What are the key properties of N-[1-(1,9-diethyl-5-iodo-7-morpholin-4-ylphenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
N-[1-(1,9-diethyl-5-iodo-7-morpholin-4-ylphenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 696.60 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,9-diethyl-5-iodo-7-morpholin-4-ylphenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 140598365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).