2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide

C23H24N4O3S — CID 18101525

IUPAC2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
SMILESCN(CC1COc2ccccc2O1)C(=O)CSc1nc(NC2CC2)c2ccccc2n1
InChIInChI=1S/C23H24N4O3S/c1-27(12-16-13-29-19-8-4-5-9-20(19)30-16)21(28)14-31-23-25-18-7-3-2-6-17(18)22(26-23)24-15-10-11-15/h2-9,15-16H,10-14H2,1H3,(H,24,25,26)
InChIKeySKPMWKNFYOZYDT-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.59
Rot. Bonds7

About 2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide

2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide (PubChem CID 18101525) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
PubChem CID18101525
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
SMILESCN(CC1COc2ccccc2O1)C(=O)CSc1nc(NC2CC2)c2ccccc2n1
InChIInChI=1S/C23H24N4O3S/c1-27(12-16-13-29-19-8-4-5-9-20(19)30-16)21(28)14-31-23-25-18-7-3-2-6-17(18)22(26-23)24-15-10-11-15/h2-9,15-16H,10-14H2,1H3,(H,24,25,26)
InChIKeySKPMWKNFYOZYDT-UHFFFAOYSA-N
XLogP3.59
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide with MolForge

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide
CID 24528477
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134437
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 43032757
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17445092
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 9377849
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9379601
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 40986463
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40718272
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 18230410
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 39968448
2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 17412559
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide
CID 18101534

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide?
The IUPAC name of 2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide (CID 18101525) is 2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide.
What is the SMILES notation for 2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide?
The canonical SMILES for 2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide is CN(CC1COc2ccccc2O1)C(=O)CSc1nc(NC2CC2)c2ccccc2n1.
What is the InChIKey of 2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide?
The InChIKey is SKPMWKNFYOZYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-27(12-16-13-29-19-8-4-5-9-20(19)30-16)21(28)14-31-23-25-18-7-3-2-6-17(18)22(26-23)24-15-10-11-15/h2-9,15-16H,10-14H2,1H3,(H,24,25,26).
What are the key properties of 2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide?
2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide has a molecular weight of 436.54 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide is sourced from PubChem (CID 18101525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).