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

C25H28N4O4S — CID 55646127

IUPAC3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C25H28N4O4S/c30-21-11-6-4-9-19(21)23(32)28-16-14-27(15-17-28)22(31)12-2-1-7-13-29-24(33)18-8-3-5-10-20(18)26-25(29)34/h3-6,8-11,30H,1-2,7,12-17H2,(H,26,34)
InChIKeyZTUINBLMDDLYBR-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.31
Rot. Bonds7

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

3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 55646127) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID55646127
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C25H28N4O4S/c30-21-11-6-4-9-19(21)23(32)28-16-14-27(15-17-28)22(31)12-2-1-7-13-29-24(33)18-8-3-5-10-20(18)26-25(29)34/h3-6,8-11,30H,1-2,7,12-17H2,(H,26,34)
InChIKeyZTUINBLMDDLYBR-UHFFFAOYSA-N
XLogP3.31
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 55646127) is 3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one is O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(C(=O)c2ccccc2O)CC1.
What is the InChIKey of 3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ZTUINBLMDDLYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c30-21-11-6-4-9-19(21)23(32)28-16-14-27(15-17-28)22(31)12-2-1-7-13-29-24(33)18-8-3-5-10-20(18)26-25(29)34/h3-6,8-11,30H,1-2,7,12-17H2,(H,26,34).
What are the key properties of 3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 480.59 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 55646127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).