[3-Methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

C21H20F3N5O2S2 — CID 49802448

IUPAC[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESCC1=C(SC2=C1C=CC(=N2)C(F)(F)F)C(=O)N3CC(C3)N4CCN(CC4)C(=O)C5=NC=CS5
InChIInChI=1S/C21H20F3N5O2S2/c1-12-14-2-3-15(21(22,23)24)26-17(14)33-16(12)19(30)29-10-13(11-29)27-5-7-28(8-6-27)20(31)18-25-4-9-32-18/h2-4,9,13H,5-8,10-11H2,1H3
InChIKeyRQBSJYPJUGJJMX-UHFFFAOYSA-N
MW495.50 g/mol
LogP3.50
Rot. Bonds3

About [3-Methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

[3-Methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 49802448) has the molecular formula C21H20F3N5O2S2 and a molecular weight of 495.50 g/mol. Its IUPAC name is [3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-Methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID49802448
Molecular FormulaC21H20F3N5O2S2
Molecular Weight495.50 g/mol
Exact Mass495.10
IUPAC Name[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESCC1=C(SC2=C1C=CC(=N2)C(F)(F)F)C(=O)N3CC(C3)N4CCN(CC4)C(=O)C5=NC=CS5
InChIInChI=1S/C21H20F3N5O2S2/c1-12-14-2-3-15(21(22,23)24)26-17(14)33-16(12)19(30)29-10-13(11-29)27-5-7-28(8-6-27)20(31)18-25-4-9-32-18/h2-4,9,13H,5-8,10-11H2,1H3
InChIKeyRQBSJYPJUGJJMX-UHFFFAOYSA-N
XLogP3.50
TPSA126.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity761

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [3-Methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-Methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of [3-Methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 49802448) is [3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [3-Methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for [3-Methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is CC1=C(SC2=C1C=CC(=N2)C(F)(F)F)C(=O)N3CC(C3)N4CCN(CC4)C(=O)C5=NC=CS5.
What is the InChIKey of [3-Methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is RQBSJYPJUGJJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S2/c1-12-14-2-3-15(21(22,23)24)26-17(14)33-16(12)19(30)29-10-13(11-29)27-5-7-28(8-6-27)20(31)18-25-4-9-32-18/h2-4,9,13H,5-8,10-11H2,1H3.
What are the key properties of [3-Methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
[3-Methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 495.50 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-Methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 49802448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).