N-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide

C20H23F3N6O2S — CID 66748175

IUPACN-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(CNc2nn3cc(-c4cccc(OC(F)(F)F)c4)nc3s2)CC1
InChIInChI=1S/C20H23F3N6O2S/c1-2-24-18(30)28-8-6-13(7-9-28)11-25-17-27-29-12-16(26-19(29)32-17)14-4-3-5-15(10-14)31-20(21,22)23/h3-5,10,12-13H,2,6-9,11H2,1H3,(H,24,30)(H,25,27)
InChIKeyXMHJDECOPPHKBF-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.21
Rot. Bonds6

About N-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide

N-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide (PubChem CID 66748175) has the molecular formula C20H23F3N6O2S and a molecular weight of 468.51 g/mol. Its IUPAC name is N-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide
PubChem CID66748175
Molecular FormulaC20H23F3N6O2S
Molecular Weight468.51 g/mol
Exact Mass468.16
IUPAC NameN-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(CNc2nn3cc(-c4cccc(OC(F)(F)F)c4)nc3s2)CC1
InChIInChI=1S/C20H23F3N6O2S/c1-2-24-18(30)28-8-6-13(7-9-28)11-25-17-27-29-12-16(26-19(29)32-17)14-4-3-5-15(10-14)31-20(21,22)23/h3-5,10,12-13H,2,6-9,11H2,1H3,(H,24,30)(H,25,27)
InChIKeyXMHJDECOPPHKBF-UHFFFAOYSA-N
XLogP4.21
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide?
The IUPAC name of N-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide (CID 66748175) is N-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide is CCNC(=O)N1CCC(CNc2nn3cc(-c4cccc(OC(F)(F)F)c4)nc3s2)CC1.
What is the InChIKey of N-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide?
The InChIKey is XMHJDECOPPHKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2S/c1-2-24-18(30)28-8-6-13(7-9-28)11-25-17-27-29-12-16(26-19(29)32-17)14-4-3-5-15(10-14)31-20(21,22)23/h3-5,10,12-13H,2,6-9,11H2,1H3,(H,24,30)(H,25,27).
What are the key properties of N-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide?
N-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 66748175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).