1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate

C21H25F3N4O5S — CID 150867238

IUPAC1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(NC(=O)OCC4COCCO4)CC3)nc12
InChIInChI=1S/C21H25F3N4O5S/c1-25-19(29)14-11-34-18-15(21(22,23)24)8-16(27-17(14)18)28-4-2-12(3-5-28)26-20(30)33-10-13-9-31-6-7-32-13/h8,11-13H,2-7,9-10H2,1H3,(H,25,29)(H,26,30)
InChIKeyKTHTWSLOMWCAIK-UHFFFAOYSA-N
MW502.52 g/mol
LogP2.79
Rot. Bonds5

About 1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate

1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate (PubChem CID 150867238) has the molecular formula C21H25F3N4O5S and a molecular weight of 502.52 g/mol. Its IUPAC name is 1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Name1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
PubChem CID150867238
Molecular FormulaC21H25F3N4O5S
Molecular Weight502.52 g/mol
Exact Mass502.15
IUPAC Name1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(NC(=O)OCC4COCCO4)CC3)nc12
InChIInChI=1S/C21H25F3N4O5S/c1-25-19(29)14-11-34-18-15(21(22,23)24)8-16(27-17(14)18)28-4-2-12(3-5-28)26-20(30)33-10-13-9-31-6-7-32-13/h8,11-13H,2-7,9-10H2,1H3,(H,25,29)(H,26,30)
InChIKeyKTHTWSLOMWCAIK-UHFFFAOYSA-N
XLogP2.79
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-cyclopropylpropan-2-yl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 151260385
5-(4-hydroxypiperidin-1-yl)-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452749
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
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (3S)-3-methylmorpholine-4-carboxylate
CID 150678302
[(3S,4S)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate
CID 146453397
[2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate
CID 146453369
tert-butyl N-methyl-N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 151665081
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
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1R)-1-cyclopropylethyl]carbamate
CID 150254709

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate?
The IUPAC name of 1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate (CID 150867238) is 1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for 1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate?
The canonical SMILES for 1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(NC(=O)OCC4COCCO4)CC3)nc12.
What is the InChIKey of 1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate?
The InChIKey is KTHTWSLOMWCAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O5S/c1-25-19(29)14-11-34-18-15(21(22,23)24)8-16(27-17(14)18)28-4-2-12(3-5-28)26-20(30)33-10-13-9-31-6-7-32-13/h8,11-13H,2-7,9-10H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate?
1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate has a molecular weight of 502.52 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 150867238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).