2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide

C24H28N4O3S — CID 2094598

IUPAC2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C24H28N4O3S/c1-17(2)15-28-23(30)20-5-3-4-6-21(20)26-24(28)32-16-22(29)25-18-7-9-19(10-8-18)27-11-13-31-14-12-27/h3-10,17H,11-16H2,1-2H3,(H,25,29)
InChIKeyPGUQLGCCUKCEDM-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.62
Rot. Bonds7

About 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide

2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 2094598) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID2094598
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C24H28N4O3S/c1-17(2)15-28-23(30)20-5-3-4-6-21(20)26-24(28)32-16-22(29)25-18-7-9-19(10-8-18)27-11-13-31-14-12-27/h3-10,17H,11-16H2,1-2H3,(H,25,29)
InChIKeyPGUQLGCCUKCEDM-UHFFFAOYSA-N
XLogP3.62
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 29154591
N-(4-morpholin-4-ylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 29330541
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7858126
4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 2417850
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 4818132
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299
N-(4-morpholin-4-ylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 4858991
N-(4-morpholin-4-ylphenyl)-2-(2-propylquinazolin-4-yl)sulfanylacetamide
CID 1442655
(2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 40785630
N-(4-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3374072
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465834
2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27947366

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide (CID 2094598) is 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide is CC(C)Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is PGUQLGCCUKCEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-17(2)15-28-23(30)20-5-3-4-6-21(20)26-24(28)32-16-22(29)25-18-7-9-19(10-8-18)27-11-13-31-14-12-27/h3-10,17H,11-16H2,1-2H3,(H,25,29).
What are the key properties of 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide?
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 452.58 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 2094598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).