N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide

C25H22F3N5O4S2 — CID 59465938

IUPACN-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide
SMILESO=C(COc1ccnc2c(C(F)(F)F)cccc12)N1CCC(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1
InChIInChI=1S/C25H22F3N5O4S2/c26-25(27,28)20-3-1-2-19-21(8-11-29-23(19)20)37-14-22(34)33-12-9-17(10-13-33)16-4-6-18(7-5-16)39(35,36)32-24-30-15-31-38-24/h1-8,11,15,17H,9-10,12-14H2,(H,30,31,32)
InChIKeyRFPXWEYIOWFQRG-UHFFFAOYSA-N
MW577.61 g/mol
LogP4.69
Rot. Bonds7

About N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide

N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 59465938) has the molecular formula C25H22F3N5O4S2 and a molecular weight of 577.61 g/mol. Its IUPAC name is N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide
PubChem CID59465938
Molecular FormulaC25H22F3N5O4S2
Molecular Weight577.61 g/mol
Exact Mass577.11
IUPAC NameN-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide
SMILESO=C(COc1ccnc2c(C(F)(F)F)cccc12)N1CCC(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1
InChIInChI=1S/C25H22F3N5O4S2/c26-25(27,28)20-3-1-2-19-21(8-11-29-23(19)20)37-14-22(34)33-12-9-17(10-13-33)16-4-6-18(7-5-16)39(35,36)32-24-30-15-31-38-24/h1-8,11,15,17H,9-10,12-14H2,(H,30,31,32)
InChIKeyRFPXWEYIOWFQRG-UHFFFAOYSA-N
XLogP4.69
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide (CID 59465938) is N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide is O=C(COc1ccnc2c(C(F)(F)F)cccc12)N1CCC(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1.
What is the InChIKey of N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is RFPXWEYIOWFQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4S2/c26-25(27,28)20-3-1-2-19-21(8-11-29-23(19)20)37-14-22(34)33-12-9-17(10-13-33)16-4-6-18(7-5-16)39(35,36)32-24-30-15-31-38-24/h1-8,11,15,17H,9-10,12-14H2,(H,30,31,32).
What are the key properties of N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide?
N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 577.61 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 59465938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).