4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde

C27H26F2N4O4S — CID 59587172

IUPAC4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(n2c(=O)n(Cc3csc(-c4ccccc4)n3)c(=O)c3cc(OC(CF)CF)ccc32)CC1
InChIInChI=1S/C27H26F2N4O4S/c28-13-22(14-29)37-21-6-7-24-23(12-21)26(35)32(27(36)33(24)20-8-10-31(17-34)11-9-20)15-19-16-38-25(30-19)18-4-2-1-3-5-18/h1-7,12,16-17,20,22H,8-11,13-15H2
InChIKeyWWKCUXSJPIUCIT-UHFFFAOYSA-N
MW540.59 g/mol
LogP3.81
Rot. Bonds9

About 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde

4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 59587172) has the molecular formula C27H26F2N4O4S and a molecular weight of 540.59 g/mol. Its IUPAC name is 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde
PubChem CID59587172
Molecular FormulaC27H26F2N4O4S
Molecular Weight540.59 g/mol
Exact Mass540.16
IUPAC Name4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(n2c(=O)n(Cc3csc(-c4ccccc4)n3)c(=O)c3cc(OC(CF)CF)ccc32)CC1
InChIInChI=1S/C27H26F2N4O4S/c28-13-22(14-29)37-21-6-7-24-23(12-21)26(35)32(27(36)33(24)20-8-10-31(17-34)11-9-20)15-19-16-38-25(30-19)18-4-2-1-3-5-18/h1-7,12,16-17,20,22H,8-11,13-15H2
InChIKeyWWKCUXSJPIUCIT-UHFFFAOYSA-N
XLogP3.81
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde (CID 59587172) is 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde is O=CN1CCC(n2c(=O)n(Cc3csc(-c4ccccc4)n3)c(=O)c3cc(OC(CF)CF)ccc32)CC1.
What is the InChIKey of 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde?
The InChIKey is WWKCUXSJPIUCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O4S/c28-13-22(14-29)37-21-6-7-24-23(12-21)26(35)32(27(36)33(24)20-8-10-31(17-34)11-9-20)15-19-16-38-25(30-19)18-4-2-1-3-5-18/h1-7,12,16-17,20,22H,8-11,13-15H2.
What are the key properties of 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde?
4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 540.59 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59587172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).