6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide

C26H26N4O2S — CID 112803513

IUPAC6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C26H26N4O2S/c31-24(28-21-11-9-19(10-12-21)18-20-13-15-27-16-14-20)8-2-1-5-17-30-25(32)22-6-3-4-7-23(22)29-26(30)33/h3-4,6-7,9-16H,1-2,5,8,17-18H2,(H,28,31)(H,29,33)
InChIKeyYPAKEDURIZABDC-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.24
Rot. Bonds9

About 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide

6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide (PubChem CID 112803513) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide.

Molecular Properties

Compound Name6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide
PubChem CID112803513
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C26H26N4O2S/c31-24(28-21-11-9-19(10-12-21)18-20-13-15-27-16-14-20)8-2-1-5-17-30-25(32)22-6-3-4-7-23(22)29-26(30)33/h3-4,6-7,9-16H,1-2,5,8,17-18H2,(H,28,31)(H,29,33)
InChIKeyYPAKEDURIZABDC-UHFFFAOYSA-N
XLogP5.24
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24535994
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24575916
N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 46672454
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 30550914
3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 60904360
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide
CID 26110972
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3795361
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide
CID 4091041
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide
CID 26081869

Frequently Asked Questions

What is the IUPAC name of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide?
The IUPAC name of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide (CID 112803513) is 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide.
What is the SMILES notation for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide?
The canonical SMILES for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide is O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide?
The InChIKey is YPAKEDURIZABDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c31-24(28-21-11-9-19(10-12-21)18-20-13-15-27-16-14-20)8-2-1-5-17-30-25(32)22-6-3-4-7-23(22)29-26(30)33/h3-4,6-7,9-16H,1-2,5,8,17-18H2,(H,28,31)(H,29,33).
What are the key properties of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide?
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide has a molecular weight of 458.59 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide is sourced from PubChem (CID 112803513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).