[1-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-tert-butylcarbamate

C22H27F3N4O3S — CID 146452835

IUPAC[1-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(c2cc(C(F)(F)F)c3scc(C(=O)N4CCC4)c3n2)CC1
InChIInChI=1S/C22H27F3N4O3S/c1-21(2,3)27-20(31)32-13-5-9-28(10-6-13)16-11-15(22(23,24)25)18-17(26-16)14(12-33-18)19(30)29-7-4-8-29/h11-13H,4-10H2,1-3H3,(H,27,31)
InChIKeyMPINJRFPZSDOTG-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.65
Rot. Bonds3

About [1-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-tert-butylcarbamate

[1-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-tert-butylcarbamate (PubChem CID 146452835) has the molecular formula C22H27F3N4O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is [1-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-tert-butylcarbamate
PubChem CID146452835
Molecular FormulaC22H27F3N4O3S
Molecular Weight484.54 g/mol
Exact Mass484.18
IUPAC Name[1-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(c2cc(C(F)(F)F)c3scc(C(=O)N4CCC4)c3n2)CC1
InChIInChI=1S/C22H27F3N4O3S/c1-21(2,3)27-20(31)32-13-5-9-28(10-6-13)16-11-15(22(23,24)25)18-17(26-16)14(12-33-18)19(30)29-7-4-8-29/h11-13H,4-10H2,1-3H3,(H,27,31)
InChIKeyMPINJRFPZSDOTG-UHFFFAOYSA-N
XLogP4.65
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-tert-butylcarbamate?
The IUPAC name of [1-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-tert-butylcarbamate (CID 146452835) is [1-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CCN(c2cc(C(F)(F)F)c3scc(C(=O)N4CCC4)c3n2)CC1.
What is the InChIKey of [1-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-tert-butylcarbamate?
The InChIKey is MPINJRFPZSDOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3S/c1-21(2,3)27-20(31)32-13-5-9-28(10-6-13)16-11-15(22(23,24)25)18-17(26-16)14(12-33-18)19(30)29-7-4-8-29/h11-13H,4-10H2,1-3H3,(H,27,31).
What are the key properties of [1-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-tert-butylcarbamate?
[1-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-tert-butylcarbamate has a molecular weight of 484.54 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-tert-butylcarbamate is sourced from PubChem (CID 146452835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).