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

C20H22N4O2S — CID 17469037

IUPAC6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccncc1
InChIInChI=1S/C20H22N4O2S/c25-18(22-14-15-9-11-21-12-10-15)8-2-1-5-13-24-19(26)16-6-3-4-7-17(16)23-20(24)27/h3-4,6-7,9-12H,1-2,5,8,13-14H2,(H,22,25)(H,23,27)
InChIKeyZJLXQVZMITWNPX-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.33
Rot. Bonds8

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

6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide (PubChem CID 17469037) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide.

Molecular Properties

Compound Name6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
PubChem CID17469037
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccncc1
InChIInChI=1S/C20H22N4O2S/c25-18(22-14-15-9-11-21-12-10-15)8-2-1-5-13-24-19(26)16-6-3-4-7-17(16)23-20(24)27/h3-4,6-7,9-12H,1-2,5,8,13-14H2,(H,22,25)(H,23,27)
InChIKeyZJLXQVZMITWNPX-UHFFFAOYSA-N
XLogP3.33
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.33
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

N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide
CID 112803513
N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3367901
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]hexanamide
CID 24551341
N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 31218879
3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 60904360
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 56543554
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide
CID 26081869
N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24550344
N-[2-(cyclopropylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 18163866
3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3795361

Frequently Asked Questions

What is the IUPAC name of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide?
The IUPAC name of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide (CID 17469037) is 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide.
What is the SMILES notation for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide?
The canonical SMILES for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide is O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccncc1.
What is the InChIKey of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide?
The InChIKey is ZJLXQVZMITWNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c25-18(22-14-15-9-11-21-12-10-15)8-2-1-5-13-24-19(26)16-6-3-4-7-17(16)23-20(24)27/h3-4,6-7,9-12H,1-2,5,8,13-14H2,(H,22,25)(H,23,27).
What are the key properties of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide?
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide has a molecular weight of 382.49 g/mol, XLogP of 3.33, 8 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-(pyridin-4-ylmethyl)hexanamide is sourced from PubChem (CID 17469037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).