N-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide

C26H28FN3O2S — CID 70329873

IUPACN-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
SMILESCc1cc(F)ccc1Cc1csc(CNC(=O)CCC(=O)N2CCCC2c2ccccc2)n1
InChIInChI=1S/C26H28FN3O2S/c1-18-14-21(27)10-9-20(18)15-22-17-33-25(29-22)16-28-24(31)11-12-26(32)30-13-5-8-23(30)19-6-3-2-4-7-19/h2-4,6-7,9-10,14,17,23H,5,8,11-13,15-16H2,1H3,(H,28,31)
InChIKeyQMZAZTQYSJYVDC-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.94
Rot. Bonds8

About N-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide

N-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (PubChem CID 70329873) has the molecular formula C26H28FN3O2S and a molecular weight of 465.59 g/mol. Its IUPAC name is N-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.

Molecular Properties

Compound NameN-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
PubChem CID70329873
Molecular FormulaC26H28FN3O2S
Molecular Weight465.59 g/mol
Exact Mass465.19
IUPAC NameN-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
SMILESCc1cc(F)ccc1Cc1csc(CNC(=O)CCC(=O)N2CCCC2c2ccccc2)n1
InChIInChI=1S/C26H28FN3O2S/c1-18-14-21(27)10-9-20(18)15-22-17-33-25(29-22)16-28-24(31)11-12-26(32)30-13-5-8-23(30)19-6-3-2-4-7-19/h2-4,6-7,9-10,14,17,23H,5,8,11-13,15-16H2,1H3,(H,28,31)
InChIKeyQMZAZTQYSJYVDC-UHFFFAOYSA-N
XLogP4.94
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The IUPAC name of N-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (CID 70329873) is N-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.
What is the SMILES notation for N-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The canonical SMILES for N-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is Cc1cc(F)ccc1Cc1csc(CNC(=O)CCC(=O)N2CCCC2c2ccccc2)n1.
What is the InChIKey of N-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The InChIKey is QMZAZTQYSJYVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2S/c1-18-14-21(27)10-9-20(18)15-22-17-33-25(29-22)16-28-24(31)11-12-26(32)30-13-5-8-23(30)19-6-3-2-4-7-19/h2-4,6-7,9-10,14,17,23H,5,8,11-13,15-16H2,1H3,(H,28,31).
What are the key properties of N-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
N-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide has a molecular weight of 465.59 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is sourced from PubChem (CID 70329873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).