(3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

C22H25FN2O4S — CID 97104956

IUPAC(3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESO=C(O)CC(CC(=O)NCC1CCN(C(=O)c2ccccc2F)CC1)c1cccs1
InChIInChI=1S/C22H25FN2O4S/c23-18-5-2-1-4-17(18)22(29)25-9-7-15(8-10-25)14-24-20(26)12-16(13-21(27)28)19-6-3-11-30-19/h1-6,11,15-16H,7-10,12-14H2,(H,24,26)(H,27,28)
InChIKeyFKJRQPQDUOUXQZ-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.50
Rot. Bonds8

About (3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

(3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (PubChem CID 97104956) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol. Its IUPAC name is (3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
PubChem CID97104956
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Name(3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESO=C(O)CC(CC(=O)NCC1CCN(C(=O)c2ccccc2F)CC1)c1cccs1
InChIInChI=1S/C22H25FN2O4S/c23-18-5-2-1-4-17(18)22(29)25-9-7-15(8-10-25)14-24-20(26)12-16(13-21(27)28)19-6-3-11-30-19/h1-6,11,15-16H,7-10,12-14H2,(H,24,26)(H,27,28)
InChIKeyFKJRQPQDUOUXQZ-UHFFFAOYSA-N
XLogP3.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The IUPAC name of (3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (CID 97104956) is (3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.
What is the SMILES notation for (3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The canonical SMILES for (3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is O=C(O)CC(CC(=O)NCC1CCN(C(=O)c2ccccc2F)CC1)c1cccs1.
What is the InChIKey of (3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The InChIKey is FKJRQPQDUOUXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4S/c23-18-5-2-1-4-17(18)22(29)25-9-7-15(8-10-25)14-24-20(26)12-16(13-21(27)28)19-6-3-11-30-19/h1-6,11,15-16H,7-10,12-14H2,(H,24,26)(H,27,28).
What are the key properties of (3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
(3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid has a molecular weight of 432.52 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is sourced from PubChem (CID 97104956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).