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

C20H23F3N4O3S — CID 146453393

IUPAC[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-(cyclopropylmethyl)carbamate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)NCC4CC4)CC3)nc12
InChIInChI=1S/C20H23F3N4O3S/c1-24-18(28)13-10-31-17-14(20(21,22)23)8-15(26-16(13)17)27-6-4-12(5-7-27)30-19(29)25-9-11-2-3-11/h8,10-12H,2-7,9H2,1H3,(H,24,28)(H,25,29)
InChIKeyIYIOQOMDPZXYML-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.78
Rot. Bonds5

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

[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-(cyclopropylmethyl)carbamate (PubChem CID 146453393) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-(cyclopropylmethyl)carbamate.

Molecular Properties

Compound Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-(cyclopropylmethyl)carbamate
PubChem CID146453393
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-(cyclopropylmethyl)carbamate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)NCC4CC4)CC3)nc12
InChIInChI=1S/C20H23F3N4O3S/c1-24-18(28)13-10-31-17-14(20(21,22)23)8-15(26-16(13)17)27-6-4-12(5-7-27)30-19(29)25-9-11-2-3-11/h8,10-12H,2-7,9H2,1H3,(H,24,28)(H,25,29)
InChIKeyIYIOQOMDPZXYML-UHFFFAOYSA-N
XLogP3.78
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.78
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-(cyclopropylmethyl)carbamate?
The IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-(cyclopropylmethyl)carbamate (CID 146453393) is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-(cyclopropylmethyl)carbamate.
What is the SMILES notation for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-(cyclopropylmethyl)carbamate?
The canonical SMILES for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-(cyclopropylmethyl)carbamate is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)NCC4CC4)CC3)nc12.
What is the InChIKey of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-(cyclopropylmethyl)carbamate?
The InChIKey is IYIOQOMDPZXYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c1-24-18(28)13-10-31-17-14(20(21,22)23)8-15(26-16(13)17)27-6-4-12(5-7-27)30-19(29)25-9-11-2-3-11/h8,10-12H,2-7,9H2,1H3,(H,24,28)(H,25,29).
What are the key properties of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-(cyclopropylmethyl)carbamate?
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-(cyclopropylmethyl)carbamate has a molecular weight of 456.49 g/mol, XLogP of 3.78, 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-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 146453393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).