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

C23H28F3N5O3S — CID 54446211

IUPACN-[(2R)-2-aminopropanoyl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide
SMILESC[C@@H](N)C(=O)N(C(=O)C(CC(=O)N1CCN(CC(F)(F)F)CC1)Cc1ccccc1)c1cscn1
InChIInChI=1S/C23H28F3N5O3S/c1-16(27)21(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,7-12,14,27H2,1H3/t16-,18?/m1/s1
InChIKeyWRSGJBVZVXOJBR-PYUWXLGESA-N
MW511.57 g/mol
LogP2.31
Rot. Bonds8

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

N-[(2R)-2-aminopropanoyl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide (PubChem CID 54446211) has the molecular formula C23H28F3N5O3S and a molecular weight of 511.57 g/mol. Its IUPAC name is N-[(2R)-2-aminopropanoyl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-[(2R)-2-aminopropanoyl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide
PubChem CID54446211
Molecular FormulaC23H28F3N5O3S
Molecular Weight511.57 g/mol
Exact Mass511.19
IUPAC NameN-[(2R)-2-aminopropanoyl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide
SMILESC[C@@H](N)C(=O)N(C(=O)C(CC(=O)N1CCN(CC(F)(F)F)CC1)Cc1ccccc1)c1cscn1
InChIInChI=1S/C23H28F3N5O3S/c1-16(27)21(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,7-12,14,27H2,1H3/t16-,18?/m1/s1
InChIKeyWRSGJBVZVXOJBR-PYUWXLGESA-N
XLogP2.31
TPSA99.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-aminopropanoyl]-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)-2-aminopropanoyl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide (CID 54446211) is N-[(2R)-2-aminopropanoyl]-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)-2-aminopropanoyl]-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)-2-aminopropanoyl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide is C[C@@H](N)C(=O)N(C(=O)C(CC(=O)N1CCN(CC(F)(F)F)CC1)Cc1ccccc1)c1cscn1.
What is the InChIKey of N-[(2R)-2-aminopropanoyl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide?
The InChIKey is WRSGJBVZVXOJBR-PYUWXLGESA-N. The full InChI is InChI=1S/C23H28F3N5O3S/c1-16(27)21(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,7-12,14,27H2,1H3/t16-,18?/m1/s1.
What are the key properties of N-[(2R)-2-aminopropanoyl]-2-benzyl-4-oxo-N-(1,3-thiazol-4-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide?
N-[(2R)-2-aminopropanoyl]-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, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-aminopropanoyl]-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 54446211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).