3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one

C24H28N4O2S — CID 27671803

IUPAC3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H28N4O2S/c29-22(27-17-15-26(16-18-27)19-9-3-1-4-10-19)13-5-2-8-14-28-23(30)20-11-6-7-12-21(20)25-24(28)31/h1,3-4,6-7,9-12H,2,5,8,13-18H2,(H,25,31)
InChIKeyRIKHUVBPBATCLY-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.97
Rot. Bonds7

About 3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 27671803) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID27671803
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H28N4O2S/c29-22(27-17-15-26(16-18-27)19-9-3-1-4-10-19)13-5-2-8-14-28-23(30)20-11-6-7-12-21(20)25-24(28)31/h1,3-4,6-7,9-12H,2,5,8,13-18H2,(H,25,31)
InChIKeyRIKHUVBPBATCLY-UHFFFAOYSA-N
XLogP3.97
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.97
H-Bond Donors ≤ 51
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

3-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3554517
3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 55646127
3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 5192175
4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721040
3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27841164
3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3621360
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 46674519
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51210911
N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 46672454
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710

Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 27671803) is 3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one is O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is RIKHUVBPBATCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c29-22(27-17-15-26(16-18-27)19-9-3-1-4-10-19)13-5-2-8-14-28-23(30)20-11-6-7-12-21(20)25-24(28)31/h1,3-4,6-7,9-12H,2,5,8,13-18H2,(H,25,31).
What are the key properties of 3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 436.58 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 27671803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).