(2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide

C26H22F2N4O3S — CID 25106824

IUPAC(2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2ccc(F)cc2)n(Cc2nc(C(=O)c3ccc(F)cc3)cs2)c1=O
InChIInChI=1S/C26H22F2N4O3S/c1-15(29-2)25(34)31-20-11-12-22(16-3-7-18(27)8-4-16)32(26(20)35)13-23-30-21(14-36-23)24(33)17-5-9-19(28)10-6-17/h3-12,14-15,29H,13H2,1-2H3,(H,31,34)/t15-/m0/s1
InChIKeyIZUHAPINEZIXJB-HNNXBMFYSA-N
MW508.55 g/mol
LogP4.08
Rot. Bonds8

About (2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide

(2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide (PubChem CID 25106824) has the molecular formula C26H22F2N4O3S and a molecular weight of 508.55 g/mol. Its IUPAC name is (2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
PubChem CID25106824
Molecular FormulaC26H22F2N4O3S
Molecular Weight508.55 g/mol
Exact Mass508.14
IUPAC Name(2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2ccc(F)cc2)n(Cc2nc(C(=O)c3ccc(F)cc3)cs2)c1=O
InChIInChI=1S/C26H22F2N4O3S/c1-15(29-2)25(34)31-20-11-12-22(16-3-7-18(27)8-4-16)32(26(20)35)13-23-30-21(14-36-23)24(33)17-5-9-19(28)10-6-17/h3-12,14-15,29H,13H2,1-2H3,(H,31,34)/t15-/m0/s1
InChIKeyIZUHAPINEZIXJB-HNNXBMFYSA-N
XLogP4.08
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide (CID 25106824) is (2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ccc(-c2ccc(F)cc2)n(Cc2nc(C(=O)c3ccc(F)cc3)cs2)c1=O.
What is the InChIKey of (2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The InChIKey is IZUHAPINEZIXJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H22F2N4O3S/c1-15(29-2)25(34)31-20-11-12-22(16-3-7-18(27)8-4-16)32(26(20)35)13-23-30-21(14-36-23)24(33)17-5-9-19(28)10-6-17/h3-12,14-15,29H,13H2,1-2H3,(H,31,34)/t15-/m0/s1.
What are the key properties of (2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
(2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide has a molecular weight of 508.55 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide is sourced from PubChem (CID 25106824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).