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

C21H25F3N4O3S — CID 146490477

IUPAC[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1S)-1-cyclopropylethyl]carbamate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N[C@@H](C)C4CC4)CC3)nc12
InChIInChI=1S/C21H25F3N4O3S/c1-11(12-3-4-12)26-20(30)31-13-5-7-28(8-6-13)16-9-15(21(22,23)24)18-17(27-16)14(10-32-18)19(29)25-2/h9-13H,3-8H2,1-2H3,(H,25,29)(H,26,30)/t11-/m0/s1
InChIKeyGAHVGOBOSRJIBA-NSHDSACASA-N
MW470.52 g/mol
LogP4.17
Rot. Bonds5

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

[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1S)-1-cyclopropylethyl]carbamate (PubChem CID 146490477) has the molecular formula C21H25F3N4O3S and a molecular weight of 470.52 g/mol. Its IUPAC name is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1S)-1-cyclopropylethyl]carbamate.

Molecular Properties

Compound Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1S)-1-cyclopropylethyl]carbamate
PubChem CID146490477
Molecular FormulaC21H25F3N4O3S
Molecular Weight470.52 g/mol
Exact Mass470.16
IUPAC Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1S)-1-cyclopropylethyl]carbamate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N[C@@H](C)C4CC4)CC3)nc12
InChIInChI=1S/C21H25F3N4O3S/c1-11(12-3-4-12)26-20(30)31-13-5-7-28(8-6-13)16-9-15(21(22,23)24)18-17(27-16)14(10-32-18)19(29)25-2/h9-13H,3-8H2,1-2H3,(H,25,29)(H,26,30)/t11-/m0/s1
InChIKeyGAHVGOBOSRJIBA-NSHDSACASA-N
XLogP4.17
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1S)-1-cyclopropylethyl]carbamate?
The IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1S)-1-cyclopropylethyl]carbamate (CID 146490477) is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1S)-1-cyclopropylethyl]carbamate.
What is the SMILES notation for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1S)-1-cyclopropylethyl]carbamate?
The canonical SMILES for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1S)-1-cyclopropylethyl]carbamate is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N[C@@H](C)C4CC4)CC3)nc12.
What is the InChIKey of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1S)-1-cyclopropylethyl]carbamate?
The InChIKey is GAHVGOBOSRJIBA-NSHDSACASA-N. The full InChI is InChI=1S/C21H25F3N4O3S/c1-11(12-3-4-12)26-20(30)31-13-5-7-28(8-6-13)16-9-15(21(22,23)24)18-17(27-16)14(10-32-18)19(29)25-2/h9-13H,3-8H2,1-2H3,(H,25,29)(H,26,30)/t11-/m0/s1.
What are the key properties of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1S)-1-cyclopropylethyl]carbamate?
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1S)-1-cyclopropylethyl]carbamate has a molecular weight of 470.52 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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] N-[(1S)-1-cyclopropylethyl]carbamate is sourced from PubChem (CID 146490477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).