6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide

C25H27N5O2S — CID 26081869

IUPAC6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C25H27N5O2S/c31-23(26-16-14-19-10-12-20(13-11-19)30-18-6-15-27-30)9-2-1-5-17-29-24(32)21-7-3-4-8-22(21)28-25(29)33/h3-4,6-8,10-13,15,18H,1-2,5,9,14,16-17H2,(H,26,31)(H,28,33)
InChIKeyQFSXEWFGDGDXGC-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.16
Rot. Bonds10

About 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide

6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide (PubChem CID 26081869) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide.

Molecular Properties

Compound Name6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide
PubChem CID26081869
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C25H27N5O2S/c31-23(26-16-14-19-10-12-20(13-11-19)30-18-6-15-27-30)9-2-1-5-17-29-24(32)21-7-3-4-8-22(21)28-25(29)33/h3-4,6-8,10-13,15,18H,1-2,5,9,14,16-17H2,(H,26,31)(H,28,33)
InChIKeyQFSXEWFGDGDXGC-UHFFFAOYSA-N
XLogP4.16
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide?
The IUPAC name of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide (CID 26081869) is 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide.
What is the SMILES notation for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide?
The canonical SMILES for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide is O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide?
The InChIKey is QFSXEWFGDGDXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c31-23(26-16-14-19-10-12-20(13-11-19)30-18-6-15-27-30)9-2-1-5-17-29-24(32)21-7-3-4-8-22(21)28-25(29)33/h3-4,6-8,10-13,15,18H,1-2,5,9,14,16-17H2,(H,26,31)(H,28,33).
What are the key properties of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide?
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide has a molecular weight of 461.59 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide is sourced from PubChem (CID 26081869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).