N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide

C18H17N5O2S3 — CID 20939372

About N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide

N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide (PubChem CID 20939372) has the molecular formula C18H17N5O2S3 and a molecular weight of 431.57 g/mol. Its IUPAC name is N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 20939372
• Molecular Formula: C18H17N5O2S3
• Molecular Weight: 431.57 g/mol
• Exact Mass: 431.05
• IUPAC Name: N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
• SMILES: CC(=O)Nc1ccc2nc(SCc3cc(=O)n4nc(C(C)C)sc4n3)sc2c1
• InChI: InChI=1S/C18H17N5O2S3/c1-9(2)16-22-23-15(25)7-12(20-17(23)28-16)8-26-18-21-13-5-4-11(19-10(3)24)6-14(13)27-18/h4-7,9H,8H2,1-3H3,(H,19,24)
• InChIKey: OFLNPYXRAGNPQF-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.57
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide?

The IUPAC name of N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide (CID 20939372) is N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide.

What is the SMILES notation for N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide?

The canonical SMILES for N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide is CC(=O)Nc1ccc2nc(SCc3cc(=O)n4nc(C(C)C)sc4n3)sc2c1.

What is the InChIKey of N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide?

The InChIKey is OFLNPYXRAGNPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S3/c1-9(2)16-22-23-15(25)7-12(20-17(23)28-16)8-26-18-21-13-5-4-11(19-10(3)24)6-14(13)27-18/h4-7,9H,8H2,1-3H3,(H,19,24).

What are the key properties of N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide?

N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 431.57 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 20939372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).