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

C25H33N5O5S2 — CID 25069903

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

(2S)-3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 25069903) has the molecular formula C25H33N5O5S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• PubChem CID: 25069903
• Molecular Formula: C25H33N5O5S2
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.19
• IUPAC Name: (2S)-3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• SMILES: CN1CCOc2cc(S(=O)(=O)N3CCN([C@@H](CC4CCCCC4)C(=O)Nc4nccs4)C(=O)C3)ccc21
• InChI: InChI=1S/C25H33N5O5S2/c1-28-12-13-35-22-16-19(7-8-20(22)28)37(33,34)29-10-11-30(23(31)17-29)21(15-18-5-3-2-4-6-18)24(32)27-25-26-9-14-36-25/h7-9,14,16,18,21H,2-6,10-13,15,17H2,1H3,(H,26,27,32)/t21-/m0/s1
• InChIKey: FLEXYFYJCVRPQD-NRFANRHFSA-N
• XLogP: 2.78
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 25069903) is (2S)-3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

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

The canonical SMILES for (2S)-3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is CN1CCOc2cc(S(=O)(=O)N3CCN([C@@H](CC4CCCCC4)C(=O)Nc4nccs4)C(=O)C3)ccc21.

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

The InChIKey is FLEXYFYJCVRPQD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N5O5S2/c1-28-12-13-35-22-16-19(7-8-20(22)28)37(33,34)29-10-11-30(23(31)17-29)21(15-18-5-3-2-4-6-18)24(32)27-25-26-9-14-36-25/h7-9,14,16,18,21H,2-6,10-13,15,17H2,1H3,(H,26,27,32)/t21-/m0/s1.

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

(2S)-3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 547.70 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 25069903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).