3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one

C19H26N4O2S — CID 73453159

IUPAC3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCN1CCN(C(=O)CCCCCN2C(=O)C3C=CC=CC3=NC2=S)CC1
InChIInChI=1S/C19H26N4O2S/c1-21-11-13-22(14-12-21)17(24)9-3-2-6-10-23-18(25)15-7-4-5-8-16(15)20-19(23)26/h4-5,7-8,15H,2-3,6,9-14H2,1H3
InChIKeySJBXYYYJFAXLCF-UHFFFAOYSA-N
MW374.51 g/mol
LogP1.63
Rot. Bonds6

About 3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one

3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 73453159) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID73453159
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCN1CCN(C(=O)CCCCCN2C(=O)C3C=CC=CC3=NC2=S)CC1
InChIInChI=1S/C19H26N4O2S/c1-21-11-13-22(14-12-21)17(24)9-3-2-6-10-23-18(25)15-7-4-5-8-16(15)20-19(23)26/h4-5,7-8,15H,2-3,6,9-14H2,1H3
InChIKeySJBXYYYJFAXLCF-UHFFFAOYSA-N
XLogP1.63
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one (CID 73453159) is 3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one is CN1CCN(C(=O)CCCCCN2C(=O)C3C=CC=CC3=NC2=S)CC1.
What is the InChIKey of 3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is SJBXYYYJFAXLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-21-11-13-22(14-12-21)17(24)9-3-2-6-10-23-18(25)15-7-4-5-8-16(15)20-19(23)26/h4-5,7-8,15H,2-3,6,9-14H2,1H3.
What are the key properties of 3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one?
3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 374.51 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 73453159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).