N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

C22H27N5O2S3 — CID 53205606

About N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (PubChem CID 53205606) has the molecular formula C22H27N5O2S3 and a molecular weight of 489.69 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
• PubChem CID: 53205606
• Molecular Formula: C22H27N5O2S3
• Molecular Weight: 489.69 g/mol
• Exact Mass: 489.13
• IUPAC Name: N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
• SMILES: CSc1cccc(NC(=O)CSc2nc3nc(N4CCCCC4)sc3c(=O)n2C(C)C)c1
• InChI: InChI=1S/C22H27N5O2S3/c1-14(2)27-20(29)18-19(24-21(32-18)26-10-5-4-6-11-26)25-22(27)31-13-17(28)23-15-8-7-9-16(12-15)30-3/h7-9,12,14H,4-6,10-11,13H2,1-3H3,(H,23,28)
• InChIKey: MFLFCBGGHFFHIA-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.69
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?

The IUPAC name of N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (CID 53205606) is N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?

The canonical SMILES for N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is CSc1cccc(NC(=O)CSc2nc3nc(N4CCCCC4)sc3c(=O)n2C(C)C)c1.

What is the InChIKey of N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?

The InChIKey is MFLFCBGGHFFHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S3/c1-14(2)27-20(29)18-19(24-21(32-18)26-10-5-4-6-11-26)25-22(27)31-13-17(28)23-15-8-7-9-16(12-15)30-3/h7-9,12,14H,4-6,10-11,13H2,1-3H3,(H,23,28).

What are the key properties of N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?

N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide has a molecular weight of 489.69 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 53205606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).