2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide

C17H26N4O3S2 — CID 85465531

About 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 85465531) has the molecular formula C17H26N4O3S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 85465531
• Molecular Formula: C17H26N4O3S2
• Molecular Weight: 398.55 g/mol
• Exact Mass: 398.14
• IUPAC Name: 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CC(C)(C)NC(=O)CSC1NC(=O)CC(CC(=O)NCc2cccs2)N1
• InChI: InChI=1S/C17H26N4O3S2/c1-17(2,3)21-15(24)10-26-16-19-11(8-14(23)20-16)7-13(22)18-9-12-5-4-6-25-12/h4-6,11,16,19H,7-10H2,1-3H3,(H,18,22)(H,20,23)(H,21,24)
• InChIKey: DNNKRJAUEDJYHE-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 99.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.55
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 85465531) is 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide is CC(C)(C)NC(=O)CSC1NC(=O)CC(CC(=O)NCc2cccs2)N1.

What is the InChIKey of 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is DNNKRJAUEDJYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S2/c1-17(2,3)21-15(24)10-26-16-19-11(8-14(23)20-16)7-13(22)18-9-12-5-4-6-25-12/h4-6,11,16,19H,7-10H2,1-3H3,(H,18,22)(H,20,23)(H,21,24).

What are the key properties of 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide?

2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 398.55 g/mol, XLogP of 1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 85465531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).