N-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide

C23H27F3N4O4S2 — CID 146411499

IUPACN-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc2sc(C(C)(C)O)nn2c1-c1ccc(C(F)(F)F)c(S(=O)(=O)NC23CC(C(C)(C)O)(C2)C3)c1
InChIInChI=1S/C23H27F3N4O4S2/c1-12-16(30-18(27-12)35-17(28-30)19(2,3)31)13-6-7-14(23(24,25)26)15(8-13)36(33,34)29-22-9-21(10-22,11-22)20(4,5)32/h6-8,29,31-32H,9-11H2,1-5H3
InChIKeyVSCNICGXRUHYFO-UHFFFAOYSA-N
MW544.62 g/mol
LogP3.98
Rot. Bonds6

About N-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 146411499) has the molecular formula C23H27F3N4O4S2 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID146411499
Molecular FormulaC23H27F3N4O4S2
Molecular Weight544.62 g/mol
Exact Mass544.14
IUPAC NameN-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc2sc(C(C)(C)O)nn2c1-c1ccc(C(F)(F)F)c(S(=O)(=O)NC23CC(C(C)(C)O)(C2)C3)c1
InChIInChI=1S/C23H27F3N4O4S2/c1-12-16(30-18(27-12)35-17(28-30)19(2,3)31)13-6-7-14(23(24,25)26)15(8-13)36(33,34)29-22-9-21(10-22,11-22)20(4,5)32/h6-8,29,31-32H,9-11H2,1-5H3
InChIKeyVSCNICGXRUHYFO-UHFFFAOYSA-N
XLogP3.98
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 146411499) is N-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide is Cc1nc2sc(C(C)(C)O)nn2c1-c1ccc(C(F)(F)F)c(S(=O)(=O)NC23CC(C(C)(C)O)(C2)C3)c1.
What is the InChIKey of N-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VSCNICGXRUHYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O4S2/c1-12-16(30-18(27-12)35-17(28-30)19(2,3)31)13-6-7-14(23(24,25)26)15(8-13)36(33,34)29-22-9-21(10-22,11-22)20(4,5)32/h6-8,29,31-32H,9-11H2,1-5H3.
What are the key properties of N-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 544.62 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 146411499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).