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

C26H28FN3O2S — CID 70329064

IUPACN-[[4-[(3-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
SMILESCc1c(F)cccc1Cc1csc(CNC(=O)CCC(=O)N2CCCC2c2ccccc2)n1
InChIInChI=1S/C26H28FN3O2S/c1-18-20(9-5-10-22(18)27)15-21-17-33-25(29-21)16-28-24(31)12-13-26(32)30-14-6-11-23(30)19-7-3-2-4-8-19/h2-5,7-10,17,23H,6,11-16H2,1H3,(H,28,31)
InChIKeyVHEOGHDCYHCRTN-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.94
Rot. Bonds8

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

N-[[4-[(3-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (PubChem CID 70329064) has the molecular formula C26H28FN3O2S and a molecular weight of 465.59 g/mol. Its IUPAC name is N-[[4-[(3-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.

Molecular Properties

Compound NameN-[[4-[(3-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
PubChem CID70329064
Molecular FormulaC26H28FN3O2S
Molecular Weight465.59 g/mol
Exact Mass465.19
IUPAC NameN-[[4-[(3-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
SMILESCc1c(F)cccc1Cc1csc(CNC(=O)CCC(=O)N2CCCC2c2ccccc2)n1
InChIInChI=1S/C26H28FN3O2S/c1-18-20(9-5-10-22(18)27)15-21-17-33-25(29-21)16-28-24(31)12-13-26(32)30-14-6-11-23(30)19-7-3-2-4-8-19/h2-5,7-10,17,23H,6,11-16H2,1H3,(H,28,31)
InChIKeyVHEOGHDCYHCRTN-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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Related Compounds

N-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70329873
4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70329706
(3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70330115
(3R)-3-hydroxy-4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70330556
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 55495719
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 46421185
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 166248105
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 43041691
2-(2-fluorophenyl)-N-[1-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]acetamide
CID 110248577
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 46975041
1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 51600193
N-[(2-fluorophenyl)methyl]-3-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]propanamide
CID 45197616

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The IUPAC name of N-[[4-[(3-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (CID 70329064) is N-[[4-[(3-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-[(3-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The canonical SMILES for N-[[4-[(3-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is Cc1c(F)cccc1Cc1csc(CNC(=O)CCC(=O)N2CCCC2c2ccccc2)n1.
What is the InChIKey of N-[[4-[(3-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The InChIKey is VHEOGHDCYHCRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2S/c1-18-20(9-5-10-22(18)27)15-21-17-33-25(29-21)16-28-24(31)12-13-26(32)30-14-6-11-23(30)19-7-3-2-4-8-19/h2-5,7-10,17,23H,6,11-16H2,1H3,(H,28,31).
What are the key properties of N-[[4-[(3-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
N-[[4-[(3-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-[(3-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is sourced from PubChem (CID 70329064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).