4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile

C23H23N5O2S — CID 55721040

IUPAC4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)CCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C23H23N5O2S/c24-16-17-6-8-18(9-7-17)26-11-3-12-27(15-14-26)21(29)10-13-28-22(30)19-4-1-2-5-20(19)25-23(28)31/h1-2,4-9H,3,10-15H2,(H,25,31)
InChIKeyRNGCHMTXJGYPIO-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.06
Rot. Bonds4

About 4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55721040) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55721040
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)CCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C23H23N5O2S/c24-16-17-6-8-18(9-7-17)26-11-3-12-27(15-14-26)21(29)10-13-28-22(30)19-4-1-2-5-20(19)25-23(28)31/h1-2,4-9H,3,10-15H2,(H,25,31)
InChIKeyRNGCHMTXJGYPIO-UHFFFAOYSA-N
XLogP3.06
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile with MolForge

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Related Compounds

3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3621360
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27671803
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51210911
3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 24552250
4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716214
3-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3554517
3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4170830
4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
CID 55831676
3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 55646127
4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile
CID 178142640
3-(3-morpholin-4-yl-3-oxopropyl)-1H-quinazoline-2,4-dione
CID 4910902
N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 46672454

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile (CID 55721040) is 4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)CCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1.
What is the InChIKey of 4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is RNGCHMTXJGYPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c24-16-17-6-8-18(9-7-17)26-11-3-12-27(15-14-26)21(29)10-13-28-22(30)19-4-1-2-5-20(19)25-23(28)31/h1-2,4-9H,3,10-15H2,(H,25,31).
What are the key properties of 4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 433.54 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55721040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).