N-[(2R)-1-amino-1-oxopropan-2-yl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide

C23H28F3N5O3S — CID 151532894

About N-[(2R)-1-amino-1-oxopropan-2-yl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide

N-[(2R)-1-amino-1-oxopropan-2-yl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide (PubChem CID 151532894) has the molecular formula C23H28F3N5O3S and a molecular weight of 511.57 g/mol. Its IUPAC name is N-[(2R)-1-amino-1-oxopropan-2-yl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-amino-1-oxopropan-2-yl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide
• PubChem CID: 151532894
• Molecular Formula: C23H28F3N5O3S
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-[(2R)-1-amino-1-oxopropan-2-yl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide
• SMILES: C[C@H](C(N)=O)N(C(=O)C(CC(=O)N1CCN(CC(F)(F)F)CC1)Cc1ccccc1)c1cscn1
• InChI: InChI=1S/C23H28F3N5O3S/c1-16(21(27)33)31(19-13-35-15-28-19)22(34)18(11-17-5-3-2-4-6-17)12-20(32)30-9-7-29(8-10-30)14-23(24,25)26/h2-6,13,15-16,18H,7-12,14H2,1H3,(H2,27,33)/t16-,18?/m1/s1
• InChIKey: PWVROSKZOQXZRL-PYUWXLGESA-N
• XLogP: 2.31
• TPSA: 99.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-1-oxopropan-2-yl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide?

The IUPAC name of N-[(2R)-1-amino-1-oxopropan-2-yl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide (CID 151532894) is N-[(2R)-1-amino-1-oxopropan-2-yl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide.

What is the SMILES notation for N-[(2R)-1-amino-1-oxopropan-2-yl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide?

The canonical SMILES for N-[(2R)-1-amino-1-oxopropan-2-yl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide is C[C@H](C(N)=O)N(C(=O)C(CC(=O)N1CCN(CC(F)(F)F)CC1)Cc1ccccc1)c1cscn1.

What is the InChIKey of N-[(2R)-1-amino-1-oxopropan-2-yl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide?

The InChIKey is PWVROSKZOQXZRL-PYUWXLGESA-N. The full InChI is InChI=1S/C23H28F3N5O3S/c1-16(21(27)33)31(19-13-35-15-28-19)22(34)18(11-17-5-3-2-4-6-17)12-20(32)30-9-7-29(8-10-30)14-23(24,25)26/h2-6,13,15-16,18H,7-12,14H2,1H3,(H2,27,33)/t16-,18?/m1/s1.

What are the key properties of N-[(2R)-1-amino-1-oxopropan-2-yl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide?

N-[(2R)-1-amino-1-oxopropan-2-yl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide has a molecular weight of 511.57 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-amino-1-oxopropan-2-yl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide is sourced from PubChem (CID 151532894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).