2-[4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C₂₄H₃₀F₃N₅O₃S — CID 135423584

About 2-[4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 135423584) has the molecular formula C₂₄H₃₀F₃N₅O₃S and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 135423584
• Molecular Formula: C₂₄H₃₀F₃N₅O₃S
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.20
• IUPAC Name: 2-[4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: CC(C)(C)c1cc(=O)[nH]c(SCC(=O)N2CCCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)n1
• InChI: InChI=1S/C24H30F3N5O3S/c1-23(2,3)18-13-19(33)30-22(29-18)36-15-21(35)32-10-6-9-31(11-12-32)14-20(34)28-17-8-5-4-7-16(17)24(25,26)27/h4-5,7-8,13H,6,9-12,14-15H2,1-3H3,(H,28,34)(H,29,30,33)
• InChIKey: ZCXCPEYPMMVBQQ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 135423584) is 2-[4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is CC(C)(C)c1cc(=O)[nH]c(SCC(=O)N2CCCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)n1.

What is the InChIKey of 2-[4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is ZCXCPEYPMMVBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O3S/c1-23(2,3)18-13-19(33)30-22(29-18)36-15-21(35)32-10-6-9-31(11-12-32)14-20(34)28-17-8-5-4-7-16(17)24(25,26)27/h4-5,7-8,13H,6,9-12,14-15H2,1-3H3,(H,28,34)(H,29,30,33).

What are the key properties of 2-[4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 525.60 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135423584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135423584 — identifiers, structure, computed properties (public domain)

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