2-[cyclopropyl-(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-5-fluoro-4-(3-piperidin-2-ylphenyl)benzaldehyde

C25H26FN3O2S — CID 143007652

IUPAC2-[cyclopropyl-(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-5-fluoro-4-(3-piperidin-2-ylphenyl)benzaldehyde
SMILESCc1c(N(c2cc(-c3cccc(C4CCCCN4)c3)c(F)cc2C=O)C2CC2)s[nH]c1=O
InChIInChI=1S/C25H26FN3O2S/c1-15-24(31)28-32-25(15)29(19-8-9-19)23-13-20(21(26)12-18(23)14-30)16-5-4-6-17(11-16)22-7-2-3-10-27-22/h4-6,11-14,19,22,27H,2-3,7-10H2,1H3,(H,28,31)
InChIKeyILQXFMVIHWGHHJ-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.48
Rot. Bonds6

About 2-[cyclopropyl-(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-5-fluoro-4-(3-piperidin-2-ylphenyl)benzaldehyde

2-[cyclopropyl-(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-5-fluoro-4-(3-piperidin-2-ylphenyl)benzaldehyde (PubChem CID 143007652) has the molecular formula C25H26FN3O2S and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[cyclopropyl-(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-5-fluoro-4-(3-piperidin-2-ylphenyl)benzaldehyde.

Molecular Properties

Compound Name2-[cyclopropyl-(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-5-fluoro-4-(3-piperidin-2-ylphenyl)benzaldehyde
PubChem CID143007652
Molecular FormulaC25H26FN3O2S
Molecular Weight451.57 g/mol
Exact Mass451.17
IUPAC Name2-[cyclopropyl-(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-5-fluoro-4-(3-piperidin-2-ylphenyl)benzaldehyde
SMILESCc1c(N(c2cc(-c3cccc(C4CCCCN4)c3)c(F)cc2C=O)C2CC2)s[nH]c1=O
InChIInChI=1S/C25H26FN3O2S/c1-15-24(31)28-32-25(15)29(19-8-9-19)23-13-20(21(26)12-18(23)14-30)16-5-4-6-17(11-16)22-7-2-3-10-27-22/h4-6,11-14,19,22,27H,2-3,7-10H2,1H3,(H,28,31)
InChIKeyILQXFMVIHWGHHJ-UHFFFAOYSA-N
XLogP5.48
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-5-fluoro-4-(3-piperidin-2-ylphenyl)benzaldehyde?
The IUPAC name of 2-[cyclopropyl-(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-5-fluoro-4-(3-piperidin-2-ylphenyl)benzaldehyde (CID 143007652) is 2-[cyclopropyl-(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-5-fluoro-4-(3-piperidin-2-ylphenyl)benzaldehyde.
What is the SMILES notation for 2-[cyclopropyl-(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-5-fluoro-4-(3-piperidin-2-ylphenyl)benzaldehyde?
The canonical SMILES for 2-[cyclopropyl-(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-5-fluoro-4-(3-piperidin-2-ylphenyl)benzaldehyde is Cc1c(N(c2cc(-c3cccc(C4CCCCN4)c3)c(F)cc2C=O)C2CC2)s[nH]c1=O.
What is the InChIKey of 2-[cyclopropyl-(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-5-fluoro-4-(3-piperidin-2-ylphenyl)benzaldehyde?
The InChIKey is ILQXFMVIHWGHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2S/c1-15-24(31)28-32-25(15)29(19-8-9-19)23-13-20(21(26)12-18(23)14-30)16-5-4-6-17(11-16)22-7-2-3-10-27-22/h4-6,11-14,19,22,27H,2-3,7-10H2,1H3,(H,28,31).
What are the key properties of 2-[cyclopropyl-(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-5-fluoro-4-(3-piperidin-2-ylphenyl)benzaldehyde?
2-[cyclopropyl-(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-5-fluoro-4-(3-piperidin-2-ylphenyl)benzaldehyde has a molecular weight of 451.57 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-5-fluoro-4-(3-piperidin-2-ylphenyl)benzaldehyde is sourced from PubChem (CID 143007652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).