[(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate

C20H25F3N4O3S — CID 146452741

IUPAC[(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CC[C@H](OC(=O)NC(C)C)[C@H](C)C3)nc12
InChIInChI=1S/C20H25F3N4O3S/c1-10(2)25-19(29)30-14-5-6-27(8-11(14)3)15-7-13(20(21,22)23)17-16(26-15)12(9-31-17)18(28)24-4/h7,9-11,14H,5-6,8H2,1-4H3,(H,24,28)(H,25,29)/t11-,14+/m1/s1
InChIKeyQXNFSCVUAUTKFY-RISCZKNCSA-N
MW458.51 g/mol
LogP4.02
Rot. Bonds4

About [(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate

[(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate (PubChem CID 146452741) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is [(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate
PubChem CID146452741
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name[(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CC[C@H](OC(=O)NC(C)C)[C@H](C)C3)nc12
InChIInChI=1S/C20H25F3N4O3S/c1-10(2)25-19(29)30-14-5-6-27(8-11(14)3)15-7-13(20(21,22)23)17-16(26-15)12(9-31-17)18(28)24-4/h7,9-11,14H,5-6,8H2,1-4H3,(H,24,28)(H,25,29)/t11-,14+/m1/s1
InChIKeyQXNFSCVUAUTKFY-RISCZKNCSA-N
XLogP4.02
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate
CID 146452789
[(3S,4S)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate
CID 146453397
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1R)-1-cyclopropylethyl]carbamate
CID 150254709
[(3R,4R)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate
CID 156902065
5-(4-hydroxypiperidin-1-yl)-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452749
cyclopropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 152733271
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
(1-methylazetidin-3-yl) N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 152712481
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] 3-hydroxyazetidine-1-carboxylate
CID 146453431
5-[(3S)-3-fluoro-4-oxopiperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 162616547
tert-butyl N-methyl-N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 151665081

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate?
The IUPAC name of [(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate (CID 146452741) is [(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CC[C@H](OC(=O)NC(C)C)[C@H](C)C3)nc12.
What is the InChIKey of [(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate?
The InChIKey is QXNFSCVUAUTKFY-RISCZKNCSA-N. The full InChI is InChI=1S/C20H25F3N4O3S/c1-10(2)25-19(29)30-14-5-6-27(8-11(14)3)15-7-13(20(21,22)23)17-16(26-15)12(9-31-17)18(28)24-4/h7,9-11,14H,5-6,8H2,1-4H3,(H,24,28)(H,25,29)/t11-,14+/m1/s1.
What are the key properties of [(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate?
[(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate has a molecular weight of 458.51 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 146452741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).