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

C20H20F3N5OS2 — CID 53073774

IUPAC2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncnc2nc(N3CCCCCC3)sc12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H20F3N5OS2/c21-20(22,23)13-7-3-4-8-14(13)26-15(29)11-30-18-16-17(24-12-25-18)27-19(31-16)28-9-5-1-2-6-10-28/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,26,29)
InChIKeyZCKQKZGPBDRBKZ-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.22
Rot. Bonds5

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

2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 53073774) has the molecular formula C20H20F3N5OS2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID53073774
Molecular FormulaC20H20F3N5OS2
Molecular Weight467.54 g/mol
Exact Mass467.11
IUPAC Name2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncnc2nc(N3CCCCCC3)sc12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H20F3N5OS2/c21-20(22,23)13-7-3-4-8-14(13)26-15(29)11-30-18-16-17(24-12-25-18)27-19(31-16)28-9-5-1-2-6-10-28/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,26,29)
InChIKeyZCKQKZGPBDRBKZ-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53073727
N-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999616
2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 53073764
N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999583
N-(2,5-dimethoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999581
2-[[2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzamide
CID 51695303
2-[[2-(4-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 53073812
methyl 2-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 93072186
N-(2-ethoxyphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072258
N-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999533
N-(2,3-dimethylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072272
ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate
CID 52999568

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 53073774) is 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1ncnc2nc(N3CCCCCC3)sc12)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZCKQKZGPBDRBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5OS2/c21-20(22,23)13-7-3-4-8-14(13)26-15(29)11-30-18-16-17(24-12-25-18)27-19(31-16)28-9-5-1-2-6-10-28/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,26,29).
What are the key properties of 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 467.54 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 53073774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).