[2,2-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl] 3-methylbutanoate

C21H27F3N4O3S — CID 158496474

IUPAC[2,2-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl] 3-methylbutanoate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(OC(=O)CC(C)C)C(C)(C)C3)nc12
InChIInChI=1S/C21H27F3N4O3S/c1-12(2)8-16(29)31-28-7-6-27(11-20(28,3)4)15-9-14(21(22,23)24)18-17(26-15)13(10-32-18)19(30)25-5/h9-10,12H,6-8,11H2,1-5H3,(H,25,30)
InChIKeyYZTHSAKEJVWNJX-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.08
Rot. Bonds5

About [2,2-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl] 3-methylbutanoate

[2,2-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl] 3-methylbutanoate (PubChem CID 158496474) has the molecular formula C21H27F3N4O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is [2,2-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[2,2-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl] 3-methylbutanoate
PubChem CID158496474
Molecular FormulaC21H27F3N4O3S
Molecular Weight472.53 g/mol
Exact Mass472.18
IUPAC Name[2,2-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl] 3-methylbutanoate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(OC(=O)CC(C)C)C(C)(C)C3)nc12
InChIInChI=1S/C21H27F3N4O3S/c1-12(2)8-16(29)31-28-7-6-27(11-20(28,3)4)15-9-14(21(22,23)24)18-17(26-15)13(10-32-18)19(30)25-5/h9-10,12H,6-8,11H2,1-5H3,(H,25,30)
InChIKeyYZTHSAKEJVWNJX-UHFFFAOYSA-N
XLogP4.08
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid
CID 146453277
N-methyl-5-[4-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453077
5-(4-hydroxypiperidin-1-yl)-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452749
N-methyl-5-(2-oxo-3-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452892
5-[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452832
N-methyl-5-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452924
1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 146453423
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-[(3S)-3-fluoro-4-oxopiperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 162616547
2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate
CID 151274726
5-[4-(1-hydroxy-2-morpholin-4-ylethyl)piperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453027
5-[4-[2-(3-fluoropyrrolidin-1-yl)-1-hydroxyethyl]piperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453221

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl] 3-methylbutanoate?
The IUPAC name of [2,2-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl] 3-methylbutanoate (CID 158496474) is [2,2-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl] 3-methylbutanoate.
What is the SMILES notation for [2,2-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl] 3-methylbutanoate?
The canonical SMILES for [2,2-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl] 3-methylbutanoate is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(OC(=O)CC(C)C)C(C)(C)C3)nc12.
What is the InChIKey of [2,2-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl] 3-methylbutanoate?
The InChIKey is YZTHSAKEJVWNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3S/c1-12(2)8-16(29)31-28-7-6-27(11-20(28,3)4)15-9-14(21(22,23)24)18-17(26-15)13(10-32-18)19(30)25-5/h9-10,12H,6-8,11H2,1-5H3,(H,25,30).
What are the key properties of [2,2-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl] 3-methylbutanoate?
[2,2-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl] 3-methylbutanoate has a molecular weight of 472.53 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl] 3-methylbutanoate is sourced from PubChem (CID 158496474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).