[(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate

C21H24F3N3O4S — CID 146452822

IUPAC[(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(OC3CCN(C(=O)O[C@@H](C)C4CC4)CC3)nc12
InChIInChI=1S/C21H24F3N3O4S/c1-11(12-3-4-12)30-20(29)27-7-5-13(6-8-27)31-16-9-15(21(22,23)24)18-17(26-16)14(10-32-18)19(28)25-2/h9-13H,3-8H2,1-2H3,(H,25,28)/t11-/m0/s1
InChIKeyFEXOMPGRCFRHAS-NSHDSACASA-N
MW471.50 g/mol
LogP4.45
Rot. Bonds5

About [(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate

[(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate (PubChem CID 146452822) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is [(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
PubChem CID146452822
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name[(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(OC3CCN(C(=O)O[C@@H](C)C4CC4)CC3)nc12
InChIInChI=1S/C21H24F3N3O4S/c1-11(12-3-4-12)30-20(29)27-7-5-13(6-8-27)31-16-9-15(21(22,23)24)18-17(26-16)14(10-32-18)19(28)25-2/h9-13H,3-8H2,1-2H3,(H,25,28)/t11-/m0/s1
InChIKeyFEXOMPGRCFRHAS-NSHDSACASA-N
XLogP4.45
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-propan-2-yloxyethyl 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
CID 146453054
1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate
CID 150625349
1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 146453423
3-methyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylic acid
CID 146452907
cyclopropyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 146453057
[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate
CID 156902048
2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
CID 151899077
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate
CID 146453431
[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate
CID 153470723
2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate
CID 156902038
5-(4-hydroxypiperidin-1-yl)-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452749
5-[[1-(cyclopropylcarbamoyl)azetidin-3-yl]methoxy]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453004

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate?
The IUPAC name of [(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate (CID 146452822) is [(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for [(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for [(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate is CNC(=O)c1csc2c(C(F)(F)F)cc(OC3CCN(C(=O)O[C@@H](C)C4CC4)CC3)nc12.
What is the InChIKey of [(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate?
The InChIKey is FEXOMPGRCFRHAS-NSHDSACASA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-11(12-3-4-12)30-20(29)27-7-5-13(6-8-27)31-16-9-15(21(22,23)24)18-17(26-16)14(10-32-18)19(28)25-2/h9-13H,3-8H2,1-2H3,(H,25,28)/t11-/m0/s1.
What are the key properties of [(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate?
[(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate has a molecular weight of 471.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 146452822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).