4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide

C26H30N4O4S — CID 22589631

IUPAC4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C26H30N4O4S/c1-18-10-12-19(13-11-18)28-24(32)17-35-26-29-22-8-3-2-7-21(22)25(33)30(26)14-4-9-23(31)27-16-20-6-5-15-34-20/h2-3,7-8,10-13,20H,4-6,9,14-17H2,1H3,(H,27,31)(H,28,32)
InChIKeyFKXRGPWRTZLGLI-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.51
Rot. Bonds10

About 4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide

4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 22589631) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
PubChem CID22589631
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C26H30N4O4S/c1-18-10-12-19(13-11-18)28-24(32)17-35-26-29-22-8-3-2-7-21(22)25(33)30(26)14-4-9-23(31)27-16-20-6-5-15-34-20/h2-3,7-8,10-13,20H,4-6,9,14-17H2,1H3,(H,27,31)(H,28,32)
InChIKeyFKXRGPWRTZLGLI-UHFFFAOYSA-N
XLogP3.51
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide 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 4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide (CID 22589631) is 4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide is Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCC2CCCO2)cc1.
What is the InChIKey of 4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is FKXRGPWRTZLGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-18-10-12-19(13-11-18)28-24(32)17-35-26-29-22-8-3-2-7-21(22)25(33)30(26)14-4-9-23(31)27-16-20-6-5-15-34-20/h2-3,7-8,10-13,20H,4-6,9,14-17H2,1H3,(H,27,31)(H,28,32).
What are the key properties of 4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 494.62 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 22589631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).