N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide

C22H24FN3O4S — CID 134130110

IUPACN-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide
SMILESO=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cccs1
InChIInChI=1S/C22H24FN3O4S/c23-16-7-5-14(6-8-16)11-18(26-22(30)19-4-2-10-31-19)21(29)25-17(13-27)12-15-3-1-9-24-20(15)28/h2,4-8,10,13,15,17-18H,1,3,9,11-12H2,(H,24,28)(H,25,29)(H,26,30)/t15-,17-,18-/m0/s1
InChIKeyXUNHFFIYCNKTQM-SZMVWBNQSA-N
MW445.52 g/mol
LogP1.83
Rot. Bonds9

About N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide

N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide (PubChem CID 134130110) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide
PubChem CID134130110
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC NameN-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide
SMILESO=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cccs1
InChIInChI=1S/C22H24FN3O4S/c23-16-7-5-14(6-8-16)11-18(26-22(30)19-4-2-10-31-19)21(29)25-17(13-27)12-15-3-1-9-24-20(15)28/h2,4-8,10,13,15,17-18H,1,3,9,11-12H2,(H,24,28)(H,25,29)(H,26,30)/t15-,17-,18-/m0/s1
InChIKeyXUNHFFIYCNKTQM-SZMVWBNQSA-N
XLogP1.83
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide (CID 134130110) is N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide is O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cccs1.
What is the InChIKey of N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide?
The InChIKey is XUNHFFIYCNKTQM-SZMVWBNQSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c23-16-7-5-14(6-8-16)11-18(26-22(30)19-4-2-10-31-19)21(29)25-17(13-27)12-15-3-1-9-24-20(15)28/h2,4-8,10,13,15,17-18H,1,3,9,11-12H2,(H,24,28)(H,25,29)(H,26,30)/t15-,17-,18-/m0/s1.
What are the key properties of N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide?
N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134130110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).