N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide

C26H31N3O4S — CID 46810378

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCCCCCCn1c(SCC(=O)NC(C)c2ccc3c(c2)OCCO3)nc2ccccc2c1=O
InChIInChI=1S/C26H31N3O4S/c1-3-4-5-8-13-29-25(31)20-9-6-7-10-21(20)28-26(29)34-17-24(30)27-18(2)19-11-12-22-23(16-19)33-15-14-32-22/h6-7,9-12,16,18H,3-5,8,13-15,17H2,1-2H3,(H,27,30)
InChIKeyHPBVRIJUCBMIBA-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.72
Rot. Bonds10

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide (PubChem CID 46810378) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
PubChem CID46810378
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCCCCCCn1c(SCC(=O)NC(C)c2ccc3c(c2)OCCO3)nc2ccccc2c1=O
InChIInChI=1S/C26H31N3O4S/c1-3-4-5-8-13-29-25(31)20-9-6-7-10-21(20)28-26(29)34-17-24(30)27-18(2)19-11-12-22-23(16-19)33-15-14-32-22/h6-7,9-12,16,18H,3-5,8,13-15,17H2,1-2H3,(H,27,30)
InChIKeyHPBVRIJUCBMIBA-UHFFFAOYSA-N
XLogP4.72
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 7455033
N-(1-naphthalen-2-ylethyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 16535578
N-[(2R)-butan-2-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7856748
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 2696216
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7856734
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 24593536
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 40734697
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 51196146
N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98274736
2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 40727739
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 9329683

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide (CID 46810378) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide is CCCCCCn1c(SCC(=O)NC(C)c2ccc3c(c2)OCCO3)nc2ccccc2c1=O.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The InChIKey is HPBVRIJUCBMIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-3-4-5-8-13-29-25(31)20-9-6-7-10-21(20)28-26(29)34-17-24(30)27-18(2)19-11-12-22-23(16-19)33-15-14-32-22/h6-7,9-12,16,18H,3-5,8,13-15,17H2,1-2H3,(H,27,30).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide has a molecular weight of 481.62 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 46810378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).