N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide

C25H38N4O2S — CID 171991119

About N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide

N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide (PubChem CID 171991119) has the molecular formula C25H38N4O2S and a molecular weight of 458.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide
• PubChem CID: 171991119
• Molecular Formula: C25H38N4O2S
• Molecular Weight: 458.67 g/mol
• Exact Mass: 458.27
• IUPAC Name: N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CN)C1CCCCC1
• InChI: InChI=1S/C25H38N4O2S/c1-15(2)18-10-11-19-22(12-18)32-23(27-19)13-20(28-24(30)16(3)4)25(31)29-21(14-26)17-8-6-5-7-9-17/h10-12,15-17,20-21H,5-9,13-14,26H2,1-4H3,(H,28,30)(H,29,31)/t20-,21+/m0/s1
• InChIKey: KAVADGLUGVYDBK-LEWJYISDSA-N
• XLogP: 4.13
• TPSA: 97.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.67
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide?

The IUPAC name of N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide (CID 171991119) is N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide is CC(C)C(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CN)C1CCCCC1.

What is the InChIKey of N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide?

The InChIKey is KAVADGLUGVYDBK-LEWJYISDSA-N. The full InChI is InChI=1S/C25H38N4O2S/c1-15(2)18-10-11-19-22(12-18)32-23(27-19)13-20(28-24(30)16(3)4)25(31)29-21(14-26)17-8-6-5-7-9-17/h10-12,15-17,20-21H,5-9,13-14,26H2,1-4H3,(H,28,30)(H,29,31)/t20-,21+/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide?

N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide has a molecular weight of 458.67 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 171991119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).