4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide

C26H29FN4O5S — CID 144956578

IUPAC4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide
SMILESCC(C)(Oc1ccc(C(=O)C2CC2)nc1)c1cc(-c2ccc(C=O)c(F)c2)ns1.CNC(CO)C(N)=O
InChIInChI=1S/C22H19FN2O3S.C4H10N2O2/c1-22(2,28-16-7-8-18(24-11-16)21(27)13-3-4-13)20-10-19(25-29-20)14-5-6-15(12-26)17(23)9-14;1-6-3(2-7)4(5)8/h5-13H,3-4H2,1-2H3;3,6-7H,2H2,1H3,(H2,5,8)
InChIKeyLEZAUNIELQYQMW-UHFFFAOYSA-N
MW528.61 g/mol
LogP3.12
Rot. Bonds10

About 4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide

4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide (PubChem CID 144956578) has the molecular formula C26H29FN4O5S and a molecular weight of 528.61 g/mol. Its IUPAC name is 4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide.

Molecular Properties

Compound Name4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide
PubChem CID144956578
Molecular FormulaC26H29FN4O5S
Molecular Weight528.61 g/mol
Exact Mass528.18
IUPAC Name4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide
SMILESCC(C)(Oc1ccc(C(=O)C2CC2)nc1)c1cc(-c2ccc(C=O)c(F)c2)ns1.CNC(CO)C(N)=O
InChIInChI=1S/C22H19FN2O3S.C4H10N2O2/c1-22(2,28-16-7-8-18(24-11-16)21(27)13-3-4-13)20-10-19(25-29-20)14-5-6-15(12-26)17(23)9-14;1-6-3(2-7)4(5)8/h5-13H,3-4H2,1-2H3;3,6-7H,2H2,1H3,(H2,5,8)
InChIKeyLEZAUNIELQYQMW-UHFFFAOYSA-N
XLogP3.12
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide
CID 144956624
2-[[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]amino]-3-hydroxypropanoic acid
CID 118508231
4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid
CID 118508262
(2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 118508313
cyclopropyl-[5-[(1R)-1-[3-[3-fluoro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,2-thiazol-5-yl]ethoxy]-2-pyridinyl]methanone
CID 118508295
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide
CID 118508287
tert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate
CID 118508149
N-[4-(3-fluoro-4-formylphenyl)phenyl]cyclopropanecarboxamide
CID 118494882
(4-ethylcyclohexyl)-(5-fluoro-2-pyridinyl)methanone
CID 79723336
4-(3-fluoro-4-methylphenoxy)-2-(methylamino)butanamide
CID 107170389
methyl 5-(5-fluoro-2-formylphenyl)pyridine-2-carboxylate
CID 86674254
(5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943486

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide?
The IUPAC name of 4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide (CID 144956578) is 4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide.
What is the SMILES notation for 4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide?
The canonical SMILES for 4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide is CC(C)(Oc1ccc(C(=O)C2CC2)nc1)c1cc(-c2ccc(C=O)c(F)c2)ns1.CNC(CO)C(N)=O.
What is the InChIKey of 4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide?
The InChIKey is LEZAUNIELQYQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S.C4H10N2O2/c1-22(2,28-16-7-8-18(24-11-16)21(27)13-3-4-13)20-10-19(25-29-20)14-5-6-15(12-26)17(23)9-14;1-6-3(2-7)4(5)8/h5-13H,3-4H2,1-2H3;3,6-7H,2H2,1H3,(H2,5,8).
What are the key properties of 4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide?
4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide has a molecular weight of 528.61 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide is sourced from PubChem (CID 144956578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).