N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C21H22N4O3S — CID 46427153

IUPACN-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C21H22N4O3S/c1-24(13-14-2-5-16(6-3-14)25-8-10-28-11-9-25)20(27)15-4-7-17-18(12-15)22-21(29)23-19(17)26/h2-7,12H,8-11,13H2,1H3,(H2,22,23,26,29)
InChIKeyQBMZMDPUVKLHMJ-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.69
Rot. Bonds4

About N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 46427153) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID46427153
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C21H22N4O3S/c1-24(13-14-2-5-16(6-3-14)25-8-10-28-11-9-25)20(27)15-4-7-17-18(12-15)22-21(29)23-19(17)26/h2-7,12H,8-11,13H2,1H3,(H2,22,23,26,29)
InChIKeyQBMZMDPUVKLHMJ-UHFFFAOYSA-N
XLogP2.69
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide 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

N-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide
CID 25391675
N-methyl-3-(methylsulfonylmethyl)-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 26973012
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 24551831
4-(2-amino-2-oxoethoxy)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 24551846
3-(dimethylamino)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 24551926
3-[(2-fluorophenyl)sulfamoyl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 24516663
tert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate
CID 24516703
3-chloro-5-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-propoxybenzamide
CID 26972977
3,4,5-trimethoxy-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 24551923
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 134013173
4-(butan-2-ylsulfamoyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 42920355
N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 34470728

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 46427153) is N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is QBMZMDPUVKLHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-24(13-14-2-5-16(6-3-14)25-8-10-28-11-9-25)20(27)15-4-7-17-18(12-15)22-21(29)23-19(17)26/h2-7,12H,8-11,13H2,1H3,(H2,22,23,26,29).
What are the key properties of N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 46427153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).