3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one

C26H32N4O2S — CID 27841164

IUPAC3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccccc1CN1CCN(C(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C26H32N4O2S/c1-20-9-4-5-10-21(20)19-28-15-17-29(18-16-28)24(31)13-3-2-8-14-30-25(32)22-11-6-7-12-23(22)27-26(30)33/h4-7,9-12H,2-3,8,13-19H2,1H3,(H,27,33)
InChIKeyGQERZZSEAZMJSW-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.27
Rot. Bonds8

About 3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 27841164) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID27841164
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccccc1CN1CCN(C(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C26H32N4O2S/c1-20-9-4-5-10-21(20)19-28-15-17-29(18-16-28)24(31)13-3-2-8-14-30-25(32)22-11-6-7-12-23(22)27-26(30)33/h4-7,9-12H,2-3,8,13-19H2,1H3,(H,27,33)
InChIKeyGQERZZSEAZMJSW-UHFFFAOYSA-N
XLogP4.27
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.27
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'}

Analyze 3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one with MolForge

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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-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27671803
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide
CID 31645007
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 27887414
3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3621360
3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 46674519
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51210911
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8641971
3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4170830
[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]urea
CID 9162651

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 27841164) is 3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one is Cc1ccccc1CN1CCN(C(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of 3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is GQERZZSEAZMJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-20-9-4-5-10-21(20)19-28-15-17-29(18-16-28)24(31)13-3-2-8-14-30-25(32)22-11-6-7-12-23(22)27-26(30)33/h4-7,9-12H,2-3,8,13-19H2,1H3,(H,27,33).
What are the key properties of 3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 464.64 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 27841164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).