N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C21H25N3O3S — CID 18587844

About N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 18587844) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
• PubChem CID: 18587844
• Molecular Formula: C21H25N3O3S
• Molecular Weight: 399.52 g/mol
• Exact Mass: 399.16
• IUPAC Name: N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc(=O)n(CC2CCCO2)c2c1CCC2)NCc1ccccc1
• InChI: InChI=1S/C21H25N3O3S/c25-19(22-12-15-6-2-1-3-7-15)14-28-20-17-9-4-10-18(17)24(21(26)23-20)13-16-8-5-11-27-16/h1-3,6-7,16H,4-5,8-14H2,(H,22,25)
• InChIKey: XHAXYJABMJABAU-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?

The IUPAC name of N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 18587844) is N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

What is the SMILES notation for N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?

The canonical SMILES for N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is O=C(CSc1nc(=O)n(CC2CCCO2)c2c1CCC2)NCc1ccccc1.

What is the InChIKey of N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?

The InChIKey is XHAXYJABMJABAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-19(22-12-15-6-2-1-3-7-15)14-28-20-17-9-4-10-18(17)24(21(26)23-20)13-16-8-5-11-27-16/h1-3,6-7,16H,4-5,8-14H2,(H,22,25).

What are the key properties of N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?

N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 399.52 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18587844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).