1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

C21H28N4O3S2 — CID 45159397

About 1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45159397) has the molecular formula C21H28N4O3S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: 1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• PubChem CID: 45159397
• Molecular Formula: C21H28N4O3S2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.16
• IUPAC Name: 1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• SMILES: Cc1csc(SCC(=O)N2CC(=O)N(CC(C)C)CC(OCc3ccccn3)C2)n1
• InChI: InChI=1S/C21H28N4O3S2/c1-15(2)8-24-9-18(28-12-17-6-4-5-7-22-17)10-25(11-19(24)26)20(27)14-30-21-23-16(3)13-29-21/h4-7,13,15,18H,8-12,14H2,1-3H3
• InChIKey: YOJXJEGWNAXWQA-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 75.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?

The IUPAC name of 1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (CID 45159397) is 1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.

What is the SMILES notation for 1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?

The canonical SMILES for 1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is Cc1csc(SCC(=O)N2CC(=O)N(CC(C)C)CC(OCc3ccccn3)C2)n1.

What is the InChIKey of 1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?

The InChIKey is YOJXJEGWNAXWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S2/c1-15(2)8-24-9-18(28-12-17-6-4-5-7-22-17)10-25(11-19(24)26)20(27)14-30-21-23-16(3)13-29-21/h4-7,13,15,18H,8-12,14H2,1-3H3.

What are the key properties of 1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?

1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 448.61 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45159397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).