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

C22H27N5OS2 — CID 52999752

IUPAC2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
SMILESCC1CCCN(c2nc3ncnc(SCC(=O)Nc4cccc(C(C)C)c4)c3s2)C1
InChIInChI=1S/C22H27N5OS2/c1-14(2)16-7-4-8-17(10-16)25-18(28)12-29-21-19-20(23-13-24-21)26-22(30-19)27-9-5-6-15(3)11-27/h4,7-8,10,13-15H,5-6,9,11-12H2,1-3H3,(H,25,28)
InChIKeyUIDXPFFFYLFZBZ-UHFFFAOYSA-N
MW441.63 g/mol
LogP5.18
Rot. Bonds6

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

2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide (PubChem CID 52999752) has the molecular formula C22H27N5OS2 and a molecular weight of 441.63 g/mol. Its IUPAC name is 2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
PubChem CID52999752
Molecular FormulaC22H27N5OS2
Molecular Weight441.63 g/mol
Exact Mass441.17
IUPAC Name2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
SMILESCC1CCCN(c2nc3ncnc(SCC(=O)Nc4cccc(C(C)C)c4)c3s2)C1
InChIInChI=1S/C22H27N5OS2/c1-14(2)16-7-4-8-17(10-16)25-18(28)12-29-21-19-20(23-13-24-21)26-22(30-19)27-9-5-6-15(3)11-27/h4,7-8,10,13-15H,5-6,9,11-12H2,1-3H3,(H,25,28)
InChIKeyUIDXPFFFYLFZBZ-UHFFFAOYSA-N
XLogP5.18
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.63
LogP ≤ 55.18
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-(trifluoromethyl)phenyl]acetamide
CID 53073818
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-(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-(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
methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 93072172
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 2-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 93072186
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-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 93062753
N-(2-ethoxyphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072258

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-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide (CID 52999752) is 2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3-propan-2-ylphenyl)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-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide is CC1CCCN(c2nc3ncnc(SCC(=O)Nc4cccc(C(C)C)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-propan-2-ylphenyl)acetamide?
The InChIKey is UIDXPFFFYLFZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS2/c1-14(2)16-7-4-8-17(10-16)25-18(28)12-29-21-19-20(23-13-24-21)26-22(30-19)27-9-5-6-15(3)11-27/h4,7-8,10,13-15H,5-6,9,11-12H2,1-3H3,(H,25,28).
What are the key properties of 2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide?
2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide has a molecular weight of 441.63 g/mol, XLogP of 5.18, 6 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-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 52999752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).