2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide

C21H26F3N5O2S — CID 146453223

IUPAC2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(c2cc(C(F)(F)F)c3scc(C(=O)N4CCC4)c3n2)CC1
InChIInChI=1S/C21H26F3N5O2S/c1-13(2)25-17(30)11-27-6-8-28(9-7-27)16-10-15(21(22,23)24)19-18(26-16)14(12-32-19)20(31)29-4-3-5-29/h10,12-13H,3-9,11H2,1-2H3,(H,25,30)
InChIKeyXKUWHUUWSGWNGS-UHFFFAOYSA-N
MW469.53 g/mol
LogP2.81
Rot. Bonds5

About 2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 146453223) has the molecular formula C21H26F3N5O2S and a molecular weight of 469.53 g/mol. Its IUPAC name is 2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID146453223
Molecular FormulaC21H26F3N5O2S
Molecular Weight469.53 g/mol
Exact Mass469.18
IUPAC Name2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(c2cc(C(F)(F)F)c3scc(C(=O)N4CCC4)c3n2)CC1
InChIInChI=1S/C21H26F3N5O2S/c1-13(2)25-17(30)11-27-6-8-28(9-7-27)16-10-15(21(22,23)24)19-18(26-16)14(12-32-19)20(31)29-4-3-5-29/h10,12-13H,3-9,11H2,1-2H3,(H,25,30)
InChIKeyXKUWHUUWSGWNGS-UHFFFAOYSA-N
XLogP2.81
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 146453223) is 2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CCN(c2cc(C(F)(F)F)c3scc(C(=O)N4CCC4)c3n2)CC1.
What is the InChIKey of 2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is XKUWHUUWSGWNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2S/c1-13(2)25-17(30)11-27-6-8-28(9-7-27)16-10-15(21(22,23)24)19-18(26-16)14(12-32-19)20(31)29-4-3-5-29/h10,12-13H,3-9,11H2,1-2H3,(H,25,30).
What are the key properties of 2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 469.53 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 146453223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).