4-[3-(1,3-benzothiazol-6-ylmethyl)-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

C25H24F2N4O4S — CID 59587317

IUPAC4-[3-(1,3-benzothiazol-6-ylmethyl)-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(n2c(=O)n(Cc3ccc4ncsc4c3)c(=O)c3cc(OC(CF)CF)ccc32)CC1
InChIInChI=1S/C25H24F2N4O4S/c26-11-19(12-27)35-18-2-4-22-20(10-18)24(33)30(13-16-1-3-21-23(9-16)36-14-28-21)25(34)31(22)17-5-7-29(15-32)8-6-17/h1-4,9-10,14-15,17,19H,5-8,11-13H2
InChIKeyREIBFLXYKKWSEH-UHFFFAOYSA-N
MW514.55 g/mol
LogP3.30
Rot. Bonds8

About 4-[3-(1,3-benzothiazol-6-ylmethyl)-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

4-[3-(1,3-benzothiazol-6-ylmethyl)-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 59587317) has the molecular formula C25H24F2N4O4S and a molecular weight of 514.55 g/mol. Its IUPAC name is 4-[3-(1,3-benzothiazol-6-ylmethyl)-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(1,3-benzothiazol-6-ylmethyl)-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
PubChem CID59587317
Molecular FormulaC25H24F2N4O4S
Molecular Weight514.55 g/mol
Exact Mass514.15
IUPAC Name4-[3-(1,3-benzothiazol-6-ylmethyl)-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(n2c(=O)n(Cc3ccc4ncsc4c3)c(=O)c3cc(OC(CF)CF)ccc32)CC1
InChIInChI=1S/C25H24F2N4O4S/c26-11-19(12-27)35-18-2-4-22-20(10-18)24(33)30(13-16-1-3-21-23(9-16)36-14-28-21)25(34)31(22)17-5-7-29(15-32)8-6-17/h1-4,9-10,14-15,17,19H,5-8,11-13H2
InChIKeyREIBFLXYKKWSEH-UHFFFAOYSA-N
XLogP3.30
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 53.30
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-[3-(1,3-benzothiazol-6-ylmethyl)-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[3-(1,3-benzothiazol-6-ylmethyl)-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (CID 59587317) is 4-[3-(1,3-benzothiazol-6-ylmethyl)-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(1,3-benzothiazol-6-ylmethyl)-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[3-(1,3-benzothiazol-6-ylmethyl)-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is O=CN1CCC(n2c(=O)n(Cc3ccc4ncsc4c3)c(=O)c3cc(OC(CF)CF)ccc32)CC1.
What is the InChIKey of 4-[3-(1,3-benzothiazol-6-ylmethyl)-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The InChIKey is REIBFLXYKKWSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O4S/c26-11-19(12-27)35-18-2-4-22-20(10-18)24(33)30(13-16-1-3-21-23(9-16)36-14-28-21)25(34)31(22)17-5-7-29(15-32)8-6-17/h1-4,9-10,14-15,17,19H,5-8,11-13H2.
What are the key properties of 4-[3-(1,3-benzothiazol-6-ylmethyl)-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
4-[3-(1,3-benzothiazol-6-ylmethyl)-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 514.55 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzothiazol-6-ylmethyl)-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59587317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).