[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate

C22H26F3N5O3S — CID 146452806

IUPAC[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CCC45CN(C)C5)CC3)nc12
InChIInChI=1S/C22H26F3N5O3S/c1-26-19(31)14-10-34-18-15(22(23,24)25)9-16(27-17(14)18)29-6-3-13(4-7-29)33-20(32)30-8-5-21(30)11-28(2)12-21/h9-10,13H,3-8,11-12H2,1-2H3,(H,26,31)
InChIKeyVRRWAGXUBCNUGD-UHFFFAOYSA-N
MW497.54 g/mol
LogP3.17
Rot. Bonds3

About [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate

[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate (PubChem CID 146452806) has the molecular formula C22H26F3N5O3S and a molecular weight of 497.54 g/mol. Its IUPAC name is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate.

Molecular Properties

Compound Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate
PubChem CID146452806
Molecular FormulaC22H26F3N5O3S
Molecular Weight497.54 g/mol
Exact Mass497.17
IUPAC Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CCC45CN(C)C5)CC3)nc12
InChIInChI=1S/C22H26F3N5O3S/c1-26-19(31)14-10-34-18-15(22(23,24)25)9-16(27-17(14)18)29-6-3-13(4-7-29)33-20(32)30-8-5-21(30)11-28(2)12-21/h9-10,13H,3-8,11-12H2,1-2H3,(H,26,31)
InChIKeyVRRWAGXUBCNUGD-UHFFFAOYSA-N
XLogP3.17
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate
CID 146453431
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 151814826
5-(4-hydroxypiperidin-1-yl)-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452749
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (3S)-3-methylmorpholine-4-carboxylate
CID 150678302
cyclopropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 152733271
(1-methylazetidin-3-yl) N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 152712481
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1R)-1-cyclopropylethyl]carbamate
CID 150254709
cyclopropylmethyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 146453240
tert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 150871648
5-[4-[1-(2,2-difluoroethyl)azetidin-3-yl]oxypiperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453060
tert-butyl N-methyl-N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 151665081
[2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate
CID 146453369

Frequently Asked Questions

What is the IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate?
The IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate (CID 146452806) is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate.
What is the SMILES notation for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate?
The canonical SMILES for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CCC45CN(C)C5)CC3)nc12.
What is the InChIKey of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate?
The InChIKey is VRRWAGXUBCNUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O3S/c1-26-19(31)14-10-34-18-15(22(23,24)25)9-16(27-17(14)18)29-6-3-13(4-7-29)33-20(32)30-8-5-21(30)11-28(2)12-21/h9-10,13H,3-8,11-12H2,1-2H3,(H,26,31).
What are the key properties of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate?
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate has a molecular weight of 497.54 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate is sourced from PubChem (CID 146452806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).