3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one

C20H29N5O2S — CID 3690862

IUPAC3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCN1CCN(CCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)CC1
InChIInChI=1S/C20H29N5O2S/c1-2-22-5-7-23(8-6-22)9-10-25-19(26)17-15-16(24-11-13-27-14-12-24)3-4-18(17)21-20(25)28/h3-4,15H,2,5-14H2,1H3,(H,21,28)
InChIKeyJFDPANCNIHJUTN-UHFFFAOYSA-N
MW403.55 g/mol
LogP1.53
Rot. Bonds5

About 3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one

3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3690862) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3690862
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCN1CCN(CCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)CC1
InChIInChI=1S/C20H29N5O2S/c1-2-22-5-7-23(8-6-22)9-10-25-19(26)17-15-16(24-11-13-27-14-12-24)3-4-18(17)21-20(25)28/h3-4,15H,2,5-14H2,1H3,(H,21,28)
InChIKeyJFDPANCNIHJUTN-UHFFFAOYSA-N
XLogP1.53
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one (CID 3690862) is 3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one is CCN1CCN(CCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)CC1.
What is the InChIKey of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is JFDPANCNIHJUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-2-22-5-7-23(8-6-22)9-10-25-19(26)17-15-16(24-11-13-27-14-12-24)3-4-18(17)21-20(25)28/h3-4,15H,2,5-14H2,1H3,(H,21,28).
What are the key properties of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 403.55 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3690862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).