2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide

C18H20N4O4S3 — CID 90532632

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide (PubChem CID 90532632) has the molecular formula C18H20N4O4S3 and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide
• PubChem CID: 90532632
• Molecular Formula: C18H20N4O4S3
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.06
• IUPAC Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide
• SMILES: CC(C)S(=O)(=O)N1CCc2nc(NC(=O)CSc3nc4ccccc4o3)sc2C1
• InChI: InChI=1S/C18H20N4O4S3/c1-11(2)29(24,25)22-8-7-13-15(9-22)28-17(19-13)21-16(23)10-27-18-20-12-5-3-4-6-14(12)26-18/h3-6,11H,7-10H2,1-2H3,(H,19,21,23)
• InChIKey: QQQHLNKELFFKTA-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide?

The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide (CID 90532632) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide is CC(C)S(=O)(=O)N1CCc2nc(NC(=O)CSc3nc4ccccc4o3)sc2C1.

What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide?

The InChIKey is QQQHLNKELFFKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S3/c1-11(2)29(24,25)22-8-7-13-15(9-22)28-17(19-13)21-16(23)10-27-18-20-12-5-3-4-6-14(12)26-18/h3-6,11H,7-10H2,1-2H3,(H,19,21,23).

What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide?

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide has a molecular weight of 452.58 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide is sourced from PubChem (CID 90532632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).