N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide

C22H24N4O3S — CID 24520048

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCCNc1nc(SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)nc2ccccc12
InChIInChI=1S/C22H24N4O3S/c1-3-23-21-16-6-4-5-7-17(16)24-22(25-21)30-14-20(27)26(2)13-15-8-9-18-19(12-15)29-11-10-28-18/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,23,24,25)
InChIKeyMFRFPAVIQVBWQM-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.58
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide (PubChem CID 24520048) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide
PubChem CID24520048
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCCNc1nc(SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)nc2ccccc12
InChIInChI=1S/C22H24N4O3S/c1-3-23-21-16-6-4-5-7-17(16)24-22(25-21)30-14-20(27)26(2)13-15-8-9-18-19(12-15)29-11-10-28-18/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,23,24,25)
InChIKeyMFRFPAVIQVBWQM-UHFFFAOYSA-N
XLogP3.58
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide with MolForge

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Related Compounds

2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 40766769
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylquinoline-4-carboxamide
CID 32520142
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711264
1-(2,4-dihydroxyphenyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone
CID 38991640
2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylquinoline-4-carboxamide
CID 31363966
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8577235
N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide
CID 24528477
2-(1,3-benzodioxol-5-yl)-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylacetamide
CID 58796992
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide
CID 7976669
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 17414825
2-(2,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 8771115

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide (CID 24520048) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide is CCNc1nc(SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)nc2ccccc12.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is MFRFPAVIQVBWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-3-23-21-16-6-4-5-7-17(16)24-22(25-21)30-14-20(27)26(2)13-15-8-9-18-19(12-15)29-11-10-28-18/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,23,24,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 424.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 24520048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).