7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one

C22H24N4O2S — CID 3242683

IUPAC7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCN1CCN(C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=S)[nH]c3c2)CC1
InChIInChI=1S/C22H24N4O2S/c1-24-11-13-25(14-12-24)20(27)17-7-8-18-19(15-17)23-22(29)26(21(18)28)10-9-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,23,29)
InChIKeyYTMYYYULNYXGIE-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.69
Rot. Bonds4

About 7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one

7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3242683) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3242683
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCN1CCN(C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=S)[nH]c3c2)CC1
InChIInChI=1S/C22H24N4O2S/c1-24-11-13-25(14-12-24)20(27)17-7-8-18-19(15-17)23-22(29)26(21(18)28)10-9-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,23,29)
InChIKeyYTMYYYULNYXGIE-UHFFFAOYSA-N
XLogP2.69
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-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

Related Compounds

3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4194151
7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27671511
N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 18274672
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4139262
7-(4-methylpiperazine-1-carbonyl)-3-pentyl-1H-quinazoline-2,4-dione
CID 15992912
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 55702436
diethyl-[2-[7-(morpholine-4-carbonyl)-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium
CID 5071318
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 55456851
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4215295
3-ethyl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 39640964

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 3242683) is 7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one is CN1CCN(C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=S)[nH]c3c2)CC1.
What is the InChIKey of 7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is YTMYYYULNYXGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-24-11-13-25(14-12-24)20(27)17-7-8-18-19(15-17)23-22(29)26(21(18)28)10-9-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,23,29).
What are the key properties of 7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 408.53 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3242683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).