3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

C25H34N6O3S — CID 145480379

About 3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 145480379) has the molecular formula C25H34N6O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is 3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• PubChem CID: 145480379
• Molecular Formula: C25H34N6O3S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.24
• IUPAC Name: 3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• SMILES: CN1CCOc2cc(NN3CCN(C(CC4CCCCC4)C(=O)Nc4nccs4)C(=O)C3)ccc21
• InChI: InChI=1S/C25H34N6O3S/c1-29-12-13-34-22-16-19(7-8-20(22)29)28-30-10-11-31(23(32)17-30)21(15-18-5-3-2-4-6-18)24(33)27-25-26-9-14-35-25/h7-9,14,16,18,21,28H,2-6,10-13,15,17H2,1H3,(H,26,27,33)
• InChIKey: PXAJEQMOKJXYKA-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 145480379) is 3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is CN1CCOc2cc(NN3CCN(C(CC4CCCCC4)C(=O)Nc4nccs4)C(=O)C3)ccc21.

What is the InChIKey of 3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?

The InChIKey is PXAJEQMOKJXYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3S/c1-29-12-13-34-22-16-19(7-8-20(22)29)28-30-10-11-31(23(32)17-30)21(15-18-5-3-2-4-6-18)24(33)27-25-26-9-14-35-25/h7-9,14,16,18,21,28H,2-6,10-13,15,17H2,1H3,(H,26,27,33).

What are the key properties of 3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?

3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 498.65 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 145480379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).