[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate

C19H21F3N4O4S — CID 146453431

IUPAC[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CC(O)C4)CC3)nc12
InChIInChI=1S/C19H21F3N4O4S/c1-23-17(28)12-9-31-16-13(19(20,21)22)6-14(24-15(12)16)25-4-2-11(3-5-25)30-18(29)26-7-10(27)8-26/h6,9-11,27H,2-5,7-8H2,1H3,(H,23,28)
InChIKeyOZSHZSSVNXZYQS-UHFFFAOYSA-N
MW458.46 g/mol
LogP2.46
Rot. Bonds3

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

[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 146453431) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate
PubChem CID146453431
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CC(O)C4)CC3)nc12
InChIInChI=1S/C19H21F3N4O4S/c1-23-17(28)12-9-31-16-13(19(20,21)22)6-14(24-15(12)16)25-4-2-11(3-5-25)30-18(29)26-7-10(27)8-26/h6,9-11,27H,2-5,7-8H2,1H3,(H,23,28)
InChIKeyOZSHZSSVNXZYQS-UHFFFAOYSA-N
XLogP2.46
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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] 3-hydroxyazetidine-1-carboxylate?
The IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate (CID 146453431) is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CC(O)C4)CC3)nc12.
What is the InChIKey of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate?
The InChIKey is OZSHZSSVNXZYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O4S/c1-23-17(28)12-9-31-16-13(19(20,21)22)6-14(24-15(12)16)25-4-2-11(3-5-25)30-18(29)26-7-10(27)8-26/h6,9-11,27H,2-5,7-8H2,1H3,(H,23,28).
What are the key properties of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate?
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 458.46 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 146453431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).