N-[1-(1,9-diethyl-7-morpholin-4-yl-10H-phenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide

C26H33F3N4O3S2 — CID 89077349

IUPACN-[1-(1,9-diethyl-7-morpholin-4-yl-10H-phenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCc1cc(N2CCOCC2)cc2c1Nc1c(CC)cc(N3CCC(NS(=O)(=O)C(F)(F)F)CC3)cc1S2
InChIInChI=1S/C26H33F3N4O3S2/c1-3-17-13-20(32-7-5-19(6-8-32)31-38(34,35)26(27,28)29)15-22-24(17)30-25-18(4-2)14-21(16-23(25)37-22)33-9-11-36-12-10-33/h13-16,19,30-31H,3-12H2,1-2H3
InChIKeyXVWKBUXWGICWEN-UHFFFAOYSA-N
MW570.70 g/mol
LogP5.26
Rot. Bonds6

About N-[1-(1,9-diethyl-7-morpholin-4-yl-10H-phenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide

N-[1-(1,9-diethyl-7-morpholin-4-yl-10H-phenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 89077349) has the molecular formula C26H33F3N4O3S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is N-[1-(1,9-diethyl-7-morpholin-4-yl-10H-phenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[1-(1,9-diethyl-7-morpholin-4-yl-10H-phenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID89077349
Molecular FormulaC26H33F3N4O3S2
Molecular Weight570.70 g/mol
Exact Mass570.19
IUPAC NameN-[1-(1,9-diethyl-7-morpholin-4-yl-10H-phenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCc1cc(N2CCOCC2)cc2c1Nc1c(CC)cc(N3CCC(NS(=O)(=O)C(F)(F)F)CC3)cc1S2
InChIInChI=1S/C26H33F3N4O3S2/c1-3-17-13-20(32-7-5-19(6-8-32)31-38(34,35)26(27,28)29)15-22-24(17)30-25-18(4-2)14-21(16-23(25)37-22)33-9-11-36-12-10-33/h13-16,19,30-31H,3-12H2,1-2H3
InChIKeyXVWKBUXWGICWEN-UHFFFAOYSA-N
XLogP5.26
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,9-diethyl-7-morpholin-4-yl-10H-phenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[1-(1,9-diethyl-7-morpholin-4-yl-10H-phenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide (CID 89077349) is N-[1-(1,9-diethyl-7-morpholin-4-yl-10H-phenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[1-(1,9-diethyl-7-morpholin-4-yl-10H-phenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[1-(1,9-diethyl-7-morpholin-4-yl-10H-phenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide is CCc1cc(N2CCOCC2)cc2c1Nc1c(CC)cc(N3CCC(NS(=O)(=O)C(F)(F)F)CC3)cc1S2.
What is the InChIKey of N-[1-(1,9-diethyl-7-morpholin-4-yl-10H-phenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is XVWKBUXWGICWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O3S2/c1-3-17-13-20(32-7-5-19(6-8-32)31-38(34,35)26(27,28)29)15-22-24(17)30-25-18(4-2)14-21(16-23(25)37-22)33-9-11-36-12-10-33/h13-16,19,30-31H,3-12H2,1-2H3.
What are the key properties of N-[1-(1,9-diethyl-7-morpholin-4-yl-10H-phenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
N-[1-(1,9-diethyl-7-morpholin-4-yl-10H-phenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 570.70 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,9-diethyl-7-morpholin-4-yl-10H-phenothiazin-3-yl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 89077349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).