2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C20H20F3N5OS2 — CID 53073818

IUPAC2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC1CCCN(c2nc3ncnc(SCC(=O)Nc4cccc(C(F)(F)F)c4)c3s2)C1
InChIInChI=1S/C20H20F3N5OS2/c1-12-4-3-7-28(9-12)19-27-17-16(31-19)18(25-11-24-17)30-10-15(29)26-14-6-2-5-13(8-14)20(21,22)23/h2,5-6,8,11-12H,3-4,7,9-10H2,1H3,(H,26,29)
InChIKeyQSQUXZTWRAWCOM-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.07
Rot. Bonds5

About 2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 53073818) has the molecular formula C20H20F3N5OS2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID53073818
Molecular FormulaC20H20F3N5OS2
Molecular Weight467.54 g/mol
Exact Mass467.11
IUPAC Name2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC1CCCN(c2nc3ncnc(SCC(=O)Nc4cccc(C(F)(F)F)c4)c3s2)C1
InChIInChI=1S/C20H20F3N5OS2/c1-12-4-3-7-28(9-12)19-27-17-16(31-19)18(25-11-24-17)30-10-15(29)26-14-6-2-5-13(8-14)20(21,22)23/h2,5-6,8,11-12H,3-4,7,9-10H2,1H3,(H,26,29)
InChIKeyQSQUXZTWRAWCOM-UHFFFAOYSA-N
XLogP5.07
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 52999752
N-(3-fluoro-4-methylphenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072205
N-(3,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999698
N-(4-chlorophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072158
N-(4-bromophenyl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999721
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999706
N-(2,3-dimethylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072272
methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 93072172
2-[[2-(4-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 53073812
2-[[2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzamide
CID 51695303
N-(2-chloro-4-fluorophenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072215
methyl 2-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 93072186

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 53073818) is 2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is CC1CCCN(c2nc3ncnc(SCC(=O)Nc4cccc(C(F)(F)F)c4)c3s2)C1.
What is the InChIKey of 2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QSQUXZTWRAWCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5OS2/c1-12-4-3-7-28(9-12)19-27-17-16(31-19)18(25-11-24-17)30-10-15(29)26-14-6-2-5-13(8-14)20(21,22)23/h2,5-6,8,11-12H,3-4,7,9-10H2,1H3,(H,26,29).
What are the key properties of 2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 467.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 53073818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).